Chemistry | Open Access Articles | Digital Commons Network™

Purine-Based Triazoles, Prakash Reddy, Nanditha G. Nair, Mark A. Smith, Wataru Kudo

Chemistry Faculty Research & Creative Works

A pharmaceutical composition for inhibiting at least protein kinase in a cell of a subject includes a purine based triazole.

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Mechanism Of N -Hydroxylation Catalyzed By Flavin-Dependent Monooxygenases, Somayesadat Badieyan, Robert D. Bach, Pablo Sobrado

Chemistry Faculty Research & Creative Works

Aspergillus fumigatus siderophore (SidA), a member of class B flavin-dependent monooxygenases, was selected as a model system to investigate the hydroxylation mechanism of heteroatom-containing molecules by this group of enzymes. SidA selectively hydroxylates ornithine to produce N5-hydroxyornithine. However, SidA is also able to hydroxylate lysine with lower efficiency. In this study, the hydroxylation mechanism and substrate selectivity of SidA were systematically studied using DFT calculations. The data show that the hydroxylation reaction is initiated by homolytic cleavage of the O-O bond in the C4a-hydroperoxyflavin intermediate, resulting in the formation of an internal hydrogen-bonded hydroxyl radical (HO•). As the HO• moves …

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State-To-State Reaction Dynamics Of ¹⁸O+³²O₂ Studied By A Time-Dependent Quantum Wavepacket Method, Wenbo Xie, Lan Liu, Zhigang Sun, Hua Guo, Richard Dawes

Chemistry Faculty Research & Creative Works

The title isotope exchange reaction was studied by converged time-dependent wave packet calculations, where an efficient 4th order split operator was applied to propagate the initial wave packet. State-to-state differential and integral cross sections up to the collision energy of 0.35 eV were obtained with ³²O₂ in the hypothetical j₀ = 0 state. It is discovered that the differential cross sections are largely forward biased in the studied collision energy range, due to the fact that there is a considerable part of the reaction occurring with large impact parameter and short lifetime relative to the rotational period …

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Mitochondria- Targeted Antioxidant Skq1 Reverses Glaucomatous Lesions In Rabbits, Elena N. Iomdina, Inna P. Khoroshilova-Maslova, Olga V. Robustova, Olga A. Averina, Nadezhda A. Kovaleva, Gjumrakch Aliev, V. Prakash Reddy, Andrey A. Zamyatnin, Maxim V. Skulachev, Ivan I. Senin, Vladimir P. Skulachev

Chemistry Faculty Research & Creative Works

Glaucoma is the main cause of irreversible blindness worldwide. This disease is characterized by apoptosis of retinal ganglion cells (RGC) and visual field loss that seems to be related to elevated intraocular pressure (IOP). Several lines of evidences have implicated the crucial role of mitochondrial dysfunction in the pathogenesis of glaucoma. Increased mitochondrial oxidative stress in RGC may underlie or contribute to susceptibility of RGC to apoptosis. In our work we (i) designed a rabbit model of chronic, moderately elevated IOP for studying glaucoma and (ii) demonstrated efficacy of mitochondria- Targeted antioxidant SkQ1 as a tool to reverse several traits …

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A Rapid And High Content Assay That Measures Cyto-Id-Stained Autophagic Compartments And Estimates Autophagy Flux With Potential Clinical Applications, Sujuan Guo, Yanping Liang, Susan F. Murphy, Angela Huang, Haihong Shen, Deborah F. Kelly, Pablo Sobrado, Zhi Sheng

Chemistry Faculty Research & Creative Works

The lack of a rapid and quantitative autophagy assay has substantially hindered the development and implementation of autophagy-targeting therapies for a variety of human diseases. To address this critical issue, we developed a novel autophagy assay using the newly developed Cyto-ID fluorescence dye. We first verified that the Cyto-ID dye specifically labels autophagic compartments with minimal staining of lysosomes and endosomes. We then developed a new Cyto-ID fluorescence spectrophotometric assay that makes it possible to estimate autophagy flux based on measurements of the Cyto-ID-stained autophagic compartments. By comparing to traditional autophagy approaches, we found that this assay yielded a more …

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In Planta Variation Of Volatile Biosynthesis: An Alternative Biosynthetic Route To The Formation Of The Pathogen-Induced Volatile Homoterpene Dmnt Via Triterpene Degradation In Arabidopsis Roots, Reza Sohrabi, Jung Hyun Huh, Somayesadat Badieyan, Liva Harinantenaina Rakotondraibe, Daniel J. Kliebenstein, Pablo Sobrado, Dorothea Tholl

Chemistry Faculty Research & Creative Works

Plant-derived volatile compounds such as terpenes exhibit substantial structural variation and serve multiple ecological functions. Despite their structural diversity, volatile terpenes are generally produced from a small number of core 5- to 20-carbon intermediates. Here, we present unexpected plasticity in volatile terpene biosynthesis by showing that irregular homo/norterpenes can arise from different biosynthetic routes in a tissue specific manner. While Arabidopsis thaliana and other angiosperms are known to produce the homoterpene (E)-4,8-dimethyl-1,3,7-nonatriene (DMNT) or its C16-analog (E,E)-4,8,12-trimethyl-1,3,7,11-tridecatetraene by the breakdown of sesquiterpene and diterpene tertiary alcohols in aboveground tissues, we demonstrate that Arabidopsis roots biosynthesize DMNT by the degradation of …

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Palladium-Catalyzed Annulation Of 9-Halophenanthrenes With Alkynes: Synthesis, Structural Analysis, And Properties Of Acephenanthrylene-Based Derivatives, En Chih Liu, Min-Kuan Chen, Jen-Yi Li, Yao-Ting Wu

Chemistry Faculty Research & Creative Works

The palladium-catalyzed annulation of 9-bromoand 9-chlorophenanthrenes with alkynes gave 4,5-disubstituted acephenanthrylenes in yields of 58–95% (9 examples). Asymmetric alkynes, such as 1-phenyl-1-propyne, 1-phenyl- 1-hexyne, and 1-cyclopropyl-2-phenylethyne, regioselectively form (cyclo)alkyl-substituted products, following the regular rule that governs the carbopalladation of alkynes. This synthetic protocol can also be utilized in annulations with several p-extended bromoarenes, such as 7-5] helicene, 5- 4] helicene, 9-bromoanthracene, 3-bromoperylene, and 3-bromofluoranthene, to give the corresponding annulated products in moderate to good yields (51–86 %; 6 examples). Similarly, bromocorannulene produced highly curved 1,2-disubstituted cyclopentacorannulenes. Reactions of 6,12-dibromochrysene and 4,7-4] helicene with di(4-tolyl) ethyne provided the twofold annulated products …

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Palladium-Catalyzed Reaction Of Haloarenes With Diarylethynes: Synthesis, Structural Analysis, And Properties Of Methylene-Bridged Arenes, Che-Wei Lee, En Chih Liu, Yao-Ting Wu

Chemistry Faculty Research & Creative Works

Fluorenes and methylene-bridged polyarenes were easily and efficiently synthesized from haloarenes (or aryl triflates) and diarylethynes by a one-pot, two-step procedure. This protocol involves the palladium-catalyzed cycloisomerization and a subsequent base-mediated retro-aldol condensation. A major advantage is that the starting materials need not have ortho functional groups to complete the annulation. The backbone of the designed products was enlarged using dihaloarenes, highly π-conjugated haloarenes, or diarylalkynes. The mechanism of the formation of benzo[a]fluorene was investigated. The bowl-shaped structure of methylene-bridged indenocorannulene was verified by X-ray crystallography. The photophysical and electrochemical properties of the products thus prepared were investigated.

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Boron Nitride Colloidal Solutions, Ultralight Aerogels And Freestanding Membranes Through One-Step Exfoliation And Functionalization, Weiwei Lei, Vadym Mochalin, Dan Liu, Si Qin, Yury G. Gogotsi, Ying Chen

Chemistry Faculty Research & Creative Works

Manufacturing of aerogels and membranes from hexagonal boron nitride (h-BN) is much more difficult than from graphene or graphene oxides because of the poor dispersibility of h-BN in water, which limits its exfoliation and preparation of colloidal solutions. Here, a simple, one-step mechano-chemical process to exfoliate and functionalize h-BN into highly water-dispersible, few-layer h-BN containing amino groups is presented. The colloidal solutions of few-layer h-BN can have unprecedentedly high concentrations, up to 30 mg ml^-1, and are stable for up to several months. They can be used to produce ultralight aerogels with a density of 1.4 mg cm …

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Photoelectron Spectroscopic And Computational Study Of Hydrated Pyrimidine Anions, John T. Kelly, Shoujun Xu, Jacob Graham, J. Michael Nilles, Dunja Radisic, Angela M. Buonaugurio, Kit H. Bowen, Nathan I. Hammer, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

The stabilization of the pyrimidine anion by the addition of water molecules is studied experimentally using photoelectron spectroscopy of mass-selected hydrated pyrimidine clusters and computationally using quantum-mechanical electronic structure theory. Although the pyrimidine molecular anion is not observed experimentally, the addition of a single water molecule is sufficient to impart a positive electron affinity. The sequential hydration data have been used to extrapolate to -0.22 eV for the electron affinity of neutral pyrimidine, which agrees very well with previous observations. These results for pyrimidine are consistent with previous studies of the hydrated cluster anions of uridine, cytidine, thymine, adenine, uracil, …

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Contributions Of Unique Active Site Residues Of Eukaryotic Udp-Galactopyranose Mutases To Substrate Recognition And Active Site Dynamics, Isabel Da Fonseca, Insaf A. Qureshi, Ritcha Mehra-Chaudhary, Karina Kizjakina, John J. Tanner, Pablo Sobrado

Chemistry Faculty Research & Creative Works

UDP-glucopyranose mutase (UGM) catalyzes the interconversion between UDP-galactopyranose and UDP-galactofuranose. Absent in humans, galactofuranose is found in bacterial and fungal cell walls and is a cell surface virulence factor in protozoan parasites. For these reasons, UGMs are targets for drug discovery. Here, we report a mutagenesis and structural study of the UGMs from Aspergillus fumigatus and Trypanosoma cruzi focused on active site residues that are conserved in eukaryotic UGMs but are absent or different in bacterial UGMs. Kinetic analysis of the variants F66A, Y104A, Q107A, N207A, and Y317A (A. fumigatus numbering) show decreases in kcat/KM values of 200-1000-fold for the …

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Getting Down To The Fundamentals Of Hydrogen Bonding: Anharmonic Vibrational Frequencies Of (Hf)2 And (H2o)2 From Ab Initio Electronic Structure Computations, J. Coleman Howard, Jessica L. Gray, Amanda J. Hardwick, Linh T. Nguyen, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

This work presents a systematic investigation into the basis set convergence of harmonic vibrational frequencies of (H₂O)₂ and (HF)₂ computed with second-order Møller-Plesset perturbation theory (MP2) and the coupled-cluster singles and doubles method with perturbative connected triples, CCSD(T), while employing correlation-consistent basis sets as large as aug-cc-pV6Z. The harmonic vibrational frequencies presented here are expected to lie within a few cm^-1 of the complete basis set (CBS) limit. For these important hydrogen-bonding prototype systems, a basis set of at least quadruple-ζ quality augmented with diffuse functions is required to obtain harmonic vibrational frequencies within 10 …

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Manufacturing Of Transparent Composites Using Vacuum Infusion Process, V. G.K. Menta, R. R. Vuppalapati, K. Chandrashekhara, Thomas P. Schuman

Chemistry Faculty Research & Creative Works

A novel optically transparent glass fiber reinforced polymer matrix composite has been developed by infusing a clear epoxy resin system of matching refractive index into a conventional E-glass fabric preform. Transparent composites are manufactured using a low cost, environmentally friendly vacuum infusion process. Physical and mechanical tests have been conducted. Transparent composites manufactured using the modified vacuum infusion process had a fiber volume fraction of 40%. Tensile strength and tensile modulus of these composites were 374.9 MPa and 31.74 GPa respectively. The results indicate that the transparent composites possess good physical and mechanical properties. These transparent composites form a good …

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Phosphorous Acid Route Synthesis Of Iron Tavorite Phases, Lifepo₄(Oh)ₓf₁₋ₓ [0 ≤ X ≤ 1] And Comparative Study Of Their Electrochemical Activities, Hooman Yaghoobnejad Asl, Amitava Choudhury

Chemistry Faculty Research & Creative Works

New synthesis routes were employed for the synthesis of three derivatives of iron hydroxo-, fluoro-, and mixed hydroxo-fluoro phosphates LiFePO ₄(OH)_xF_1-x where 0 ? x ? 1 with the tavorite structure type, and their detail electrochemical activities have been presented. The hydrothermal synthesis of the pure hydroxo-derivative, LiFePO₄OH, using phosphorous acid as a source of phosphate yielded good quality crystals from which the crystal structure was solved for the first time using SC-XRD (single crystal X-ray diffraction). The fluoro derivative, LiFePO₄F, was prepared as a very fine powder at low temperature in …

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Communication: Rigorous Quantum Dynamics Of O + O₂ Exchange Reactions On An Ab Initio Potential Energy Surface Substantiate The Negative Temperature Dependence Of Rate Coefficients, Yaqin Li, Zhigang Sun, Bin Jiang, Daiqian Xie, Richard Dawes, Hua Guo

Chemistry Faculty Research & Creative Works

The kinetics and dynamics of several O + O₂ isotope exchange reactions have been investigated on a recently determined accurate global O₃ potential energy surface using a time-dependent wave packet method. The agreement between calculated and measured rate coefficients is significantly improved over previous work. More importantly, the experimentally observed negative temperature dependence of the rate coefficients is for the first time rigorously reproduced theoretically. This negative temperature dependence can be attributed to the absence in the new potential energy surface of a submerged "reef" structure, which was present in all previous potential energy surfaces. In addition, contributions …

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Theoretical/Experimental Comparison Of Deep Tunneling Decay Of Quasi-Bound H(D)Oco To H(D) + Co₂, Albert F. Wagner, Richard Dawes, Robert Continetti, Hua Guo

Chemistry Faculty Research & Creative Works

The measured H(D)OCO survival fractions of the photoelectron-photofragment coincidence experiments by the Continetti group are qualitatively reproduced by tunneling calculations to H(D) + CO₂ on several recent ab initio potential energy surfaces for the HOCO system. the tunneling calculations involve effective one-dimensional barriers based on steepest descent paths computed on each potential energy surface. the resulting tunneling probabilities are converted into H(D)OCO survival fractions using a model developed by the Continetti group in which every oscillation of the H(D)-OCO stretch provides an opportunity to tunnel. Four different potential energy surfaces are examined with the best qualitative agreement with experiment …

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Peptide Bond Formation Via Glycine Condensation In The Gas Phase, Eric Van Dornshuld, Robert A. Vergenz, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

Four unique gas phase mechanisms for peptide bond formation between two glycine molecules have been mapped out with quantum mechanical electronic structure methods. Both concerted and stepwise mechanisms, each leading to a cis and trans glycylglycine product (four mechanisms total), were examined with the B3LYP and MP2 methods and Gaussian atomic orbital basis sets as large as aug-cc-pVTZ. Electronic energies of the stationary points along the reaction pathways were also computed with explicitly correlated MP2-F12 and CCSD(T)-F12 methods. The CCSD(T)-F12 computations indicate that the electronic barriers to peptide bond formation are similar for all four mechanisms (ca. 32-39 kcal mol-1 …

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Isolation And Screening Of Microalgae From Natural Habitats In The Midwestern United States Of America For Biomass And Biodiesel Sources, Keesoo Lee, Megan L. Eisterhold, Fabio Rindi, Swaminathan Palanisami, Paul Ki-Souk Nam

Chemistry Faculty Research & Creative Works

Native species of microalgae were isolated from natural water bodies in the Midwestern United States of America and were screened for the ultimate goal of mass cultivation in Missouri and the surrounding states, and for their potential as biomass and biodiesel sources. A number of different nutrient media recipes were utilized to isolate the maximum number of colonies from each field samples. These nutrient recipes were modified in order to optimize the isolation and growth dynamics of specific colonies. All of the isolates were categorized based on the morphological appearance of the culture and the microscopic cellular appearance of the …

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Characterizing The B-P Stretching Vibration In Phosphorus-Substituted Phosphine Boranes, Dana N. Reinemann, Gregory S. Tschumper, Nathan I. Hammer

Chemistry Faculty Research & Creative Works

The experimental Raman spectra of three phosphorus-substituted phosphine boranes with bulky hydrocarbon substituents are presented and compared to the results of electronic structure computations by using the M06-2X method and the 6-311G(2df,-2pd) basis set. Total-energy distributions (TEDs) are calculated to describe the degree of mixing of the dative-bond stretching vibration with other simple internal coordinates. This level of theory is found to accurately reproduce the B-P stretching frequency in all three crystalline solids. The Raman spectra of five smaller B-P-containing molecules, including BH₃PH₃, are also simulated at this level of theory and compared to previous experimental …

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Fabrication Of Multifunctional Ferromagnetic Au₃Pd-Cose Nanoparticles, Wipula P. Liyanage, Sukhada Mishra, Kai Song, Manashi Nath

Chemistry Faculty Research & Creative Works

We have synthesized multifunctional anisotropic Au₃Pd-CoSe nanoparticles on Si substrate through a catalyst aided chemical vapour deposition technique. the technique utilized volatile cobalt acetylacetonate and elemental selenium as precursors while sputter coated Au-Pd (3:2) film acted as a catalyst. the typical growth conditions led to clear segregation of the hetero-compositions (i.e. Au₃Pd and CoSe) in the product nanostructures thereby preserving the functionality of both the phases. the degree of crystallinity of the individual phases in the composite nanostructure was fairly high. the bifunctional nanoparticles show soft ferromagnetic behaviour at room temperature and optical activity making them …

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Homogeneous And Heterogeneous Noncovalent Dimers Of Formaldehyde And Thioformaldehyde: Structures, Energetics, And Vibrational Frequencies, Eric Van Dornshuld, Christina M. Holy, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

This work provides the first characterization of five stationary points of the homogeneous thioformaldehyde dimer, (CH₂S)₂, and seven stationary points of the heterogeneous formaldehyde/thioformaldehyde dimer, CH₂O/CH₂S, with correlated ab initio electronic structure methods. Full geometry optimizations and corresponding harmonic vibrational frequencies were computed with second-order Møller-Plesset perturbation theory (MP2) and 13 different density functionals in conjunction with triple-ζ basis sets augmented with diffuse and multiple sets of polarization functions. The MP2 results indicate that the three stationary points of (CH₂S)₂ and four of CH₂O/CH₂S are …

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Epigenetic Modification, Dehydration, And Molecular Crowding Effects On The Thermodynamics Of I-Motif Structure Formation From C-Rich Dna, Yogini P. Bhavsar-Jog, Eric Van Dornshuld, Tracy A. Brooks, Gregory S. Tschumper, Randy M. Wadkins

Chemistry Faculty Research & Creative Works

DNA sequences with the potential to form secondary structures such as i-motifs (iMs) and G-quadruplexes (G4s) are abundant in the promoters of several oncogenes and, in some instances, are known to regulate gene expression. Recently, iM-forming DNA strands have also been employed as functional units in nanodevices, ranging from drug delivery systems to nanocircuitry. To understand both the mechanism of gene regulation by iMs and how to use them more efficiently in nanotechnological applications, it is essential to have a thorough knowledge of factors that govern their conformational states and stabilities. Most of the prior work to characterize the conformational …

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Characterization Of The Potential Energy Surfaces Of Two Small But Challenging Noncovalent Dimers: P2)2 And (Pccp) 2, Eric Van Dornshuld, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

This work characterizes eight stationary points of the P2 dimer and six stationary points of the PCCP dimer, including a newly identified minimum on both potential energy surfaces. Full geometry optimizations and corresponding harmonic vibrational frequencies were computed with the second-order Møller-Plesset (MP2) electronic structure method and six different basis sets: aug-cc-pVXZ, aug-cc-pV(X+d)Z, and aug-cc-pCVXZ where X = T, Q. A new L-shaped structure with C₂ symmetry is the only minimum for the P₂ dimer at the MP2 level of theory with these basis sets. The previously reported parallel-slipped structure with C_2h symmetry and a newly identified …

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Computational Study Of The Rovibrational Spectrum Of Co₂-Cs₂, James Corgan Brown, Xiao-Gang Wang, Tucker Carrington Jr., Garry S. Grubbs, Richard Dawes

Chemistry Faculty Research & Creative Works

A new intermolecular potential energy surface, rovibrational transition frequencies, and line strengths are computed for CO₂-CS₂. the potential is made by fitting energies obtained from explicitly correlated coupled-cluster calculations using an interpolating moving least squares method. the rovibrational Schrödinger equation is solved with a symmetry-adapted Lanczos algorithm and an uncoupled product basis set. All four intermolecular coordinates are included in the calculation. in agreement with previous experiments, the global minimum of the potential energy surface (PES) is cross shaped. the PES also has slipped-parallel minima. Rovibrational wavefunctions are localized in the cross minima and the slipped-parallel …

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Ru/C: A Simple Heterogeneous Catalyst For The Amination Of Azoles Under Ligand Free Conditions, K. Harsha Vardhan Reddy, B. S.P. Anil Kumar, V. Prakash Reddy, R. Uday Kumar, Y. V.D. Nageswar

Chemistry Faculty Research & Creative Works

A ligand free Ru/C-catalyzed amination of 2-halo azoles with a broad scope of aminating reagents has been developed. A variety of 2-aminoazole derivatives were synthesized in moderate to good yields by utilizing this protocol. The methodology is operationally simple and not sensitive to air and moisture. It provides potentially useful products by using an inexpensive and recyclable catalytic system under ligand free conditions without significant loss of its catalytic activity up to four cycles. This journal is

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Wavefunction Methods For The Accurate Characterization Of Water Clusters, J. Coleman Howard, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

Although the first ab initio Hartree-Fock computations of the water dimer were reported more than four decades ago, the detailed characterization of water clusters with sophisticated electronic structure techniques remains an important and vibrant area of research. The field of computational quantum chemistry has made significant advances since those pioneering studies. Geometry optimizations of the water dimer can now be carried out at the CCSDTQ level, and CCSD(T) energies can be computed with the aug-cc-pVTZ basis for clusters as large as (H₂O)₁₇. Some of these high-level studies are starting to reveal that the electronic structure is …

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Specific Intracellular Uptake Of Herceptin-Conjugated Cdse/Zns Quantum Dots Into Breast Cancer Cells, Seung-Jin Han, Pierson Rathinaraj, Soo-Young Park, Young-Kyoo Kim, Joon Hyung Lee, Inn-Kyu Kang, Jong-Sik Moon, Jeffrey G. Winiarz

Chemistry Faculty Research & Creative Works

Herceptin, a typical monoclonal antibody, was immobilized on the surface of CdSe/ZnS core-shell quantum dots (QDs) to enhance their specific interactions with breast cancer cells (SK-BR3). the mean size of the core-shell quantum dots (28 nm), as determined by dynamic light scattering, increased to 86 nm after herceptin immobilization. the in vitro cell culture experiment showed that the keratin forming cancer cells (KB) proliferated well in the presence of herceptin-conjugated QDs (QD-Her, 5 nmol/mL), whereas most of the breast cancer cells (SK-BR3) had died. to clarify the mechanism of cell death, the interaction of SK-BR3 cells with QD-Her was examined …

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Antioxidant Potential Of Sutherlandia Frutescens And Its Protective Effects Against Oxidative Stress In Various Cell Cultures, Shakila Tobwala, Weili Fan, Connor J. Hines, William Robert Folk, Nuran Ercal

Chemistry Faculty Research & Creative Works

Sutherlandia frutescens (L.) R.Br. (SF) is a South African plant that is widely used to treat stress, infections, cancer, and chronic diseases, many of which involve oxidative stress. The aim of the study was to quantitatively assess the antioxidant potential of SF extracts in cell-free system as well as in cell lines. Dried SF vegetative parts were extracted using six different solvents, and the extracts were assessed for total phenolic and flavonoid contents, total reducing power, iron chelating capacity, and free radical scavenging power, including, scavenging of hydroxyl radicals, superoxide anions, nitric oxide, and hydrogen peroxide. We further investigated the …

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Synthesis, Optical Properties And Photovoltaic Applications Of Hybrid Rod-Coil Diblock Copolymers With Coordinatively Attached Cdse Nanocrystals, Shaohua Li, Yong Li, Clarissa A. Wisner, Lu Jin, Nicholas Leventis, Zhonghua Peng

Chemistry Faculty Research & Creative Works

The performance of hybrid solar cells based on conjugated polymers and nanostructured inorganic semiconductors is often limited by the poor interfacial interaction and the lack of controlled phase separation. Improvements are being made by building intimate contact between the two components through coordinative linkages. in this contribution, three rod-coil diblock copolymers (DCPs) of the modified poly(3-hexylthiophene)-polystyrene (P3HT-PS) type with different phosphorus-containing functional groups for binding to inorganic nanoparticles are reported. Their corresponding P3HT-PS-CdSe hybrid DCPs (HDCPs) were prepared by ligand-exchange with chemically prepared CdSe nanocrystals. the three DCPs have different size disparity between the rod and coil blocks, where the …

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C4a-Hydroperoxyflavin Formation In N -Hydroxylating Flavin Monooxygenases Is Mediated By The 2′-Oh Of The Nicotinamide Ribose Of Nadp⁺, Reeder Robinson, Somayesadat Badieyan, Pablo Sobrado

Chemistry Faculty Research & Creative Works

Flavin-dependent monooxygenases must stabilize a C4a-hydroperoxyflavin intermediate to hydroxylate their respective substrates. Formation and decay of the C4a-hydroperoxyflavin were monitored under rapid reaction kinetic conditions in SidA, an N-hydroxylating monooxygenase involved in siderophore biosynthesis. Solvent kinetic isotope effect studies of flavin oxidation indicate that both hydrogen peroxide elimination and water elimination occur via abstraction of hydrogen from the N5 of the flavin. Kinetic isotope effect and density functional theory results are consistent with the transfer of a proton from the 2′-OH of the nicotinamide ribose of nicotinamide adenine dinucleotide phosphate (NADP+) to the C4a-peroxyflavin to form the C4a-hydroperoxyflavin. This represents …

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Full-Text Articles in Chemistry

Purine-Based Triazoles, Prakash Reddy, Nanditha G. Nair, Mark A. Smith, Wataru Kudo

Chemistry Faculty Research & Creative Works

Mechanism Of N -Hydroxylation Catalyzed By Flavin-Dependent Monooxygenases, Somayesadat Badieyan, Robert D. Bach, Pablo Sobrado

Chemistry Faculty Research & Creative Works

State-To-State Reaction Dynamics Of ¹⁸O+³²O₂ Studied By A Time-Dependent Quantum Wavepacket Method, Wenbo Xie, Lan Liu, Zhigang Sun, Hua Guo, Richard Dawes

Chemistry Faculty Research & Creative Works

Chemistry Faculty Research & Creative Works

A Rapid And High Content Assay That Measures Cyto-Id-Stained Autophagic Compartments And Estimates Autophagy Flux With Potential Clinical Applications, Sujuan Guo, Yanping Liang, Susan F. Murphy, Angela Huang, Haihong Shen, Deborah F. Kelly, Pablo Sobrado, Zhi Sheng

Chemistry Faculty Research & Creative Works

Chemistry Faculty Research & Creative Works

Palladium-Catalyzed Annulation Of 9-Halophenanthrenes With Alkynes: Synthesis, Structural Analysis, And Properties Of Acephenanthrylene-Based Derivatives, En Chih Liu, Min-Kuan Chen, Jen-Yi Li, Yao-Ting Wu

Chemistry Faculty Research & Creative Works

Palladium-Catalyzed Reaction Of Haloarenes With Diarylethynes: Synthesis, Structural Analysis, And Properties Of Methylene-Bridged Arenes, Che-Wei Lee, En Chih Liu, Yao-Ting Wu

Chemistry Faculty Research & Creative Works

Boron Nitride Colloidal Solutions, Ultralight Aerogels And Freestanding Membranes Through One-Step Exfoliation And Functionalization, Weiwei Lei, Vadym Mochalin, Dan Liu, Si Qin, Yury G. Gogotsi, Ying Chen

Chemistry Faculty Research & Creative Works

Photoelectron Spectroscopic And Computational Study Of Hydrated Pyrimidine Anions, John T. Kelly, Shoujun Xu, Jacob Graham, J. Michael Nilles, Dunja Radisic, Angela M. Buonaugurio, Kit H. Bowen, Nathan I. Hammer, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

Contributions Of Unique Active Site Residues Of Eukaryotic Udp-Galactopyranose Mutases To Substrate Recognition And Active Site Dynamics, Isabel Da Fonseca, Insaf A. Qureshi, Ritcha Mehra-Chaudhary, Karina Kizjakina, John J. Tanner, Pablo Sobrado

Chemistry Faculty Research & Creative Works

Getting Down To The Fundamentals Of Hydrogen Bonding: Anharmonic Vibrational Frequencies Of (Hf)2 And (H2o)2 From Ab Initio Electronic Structure Computations, J. Coleman Howard, Jessica L. Gray, Amanda J. Hardwick, Linh T. Nguyen, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

Manufacturing Of Transparent Composites Using Vacuum Infusion Process, V. G.K. Menta, R. R. Vuppalapati, K. Chandrashekhara, Thomas P. Schuman

Chemistry Faculty Research & Creative Works

Phosphorous Acid Route Synthesis Of Iron Tavorite Phases, Lifepo₄(Oh)ₓf₁₋ₓ [0 ≤ X ≤ 1] And Comparative Study Of Their Electrochemical Activities, Hooman Yaghoobnejad Asl, Amitava Choudhury

Chemistry Faculty Research & Creative Works

Communication: Rigorous Quantum Dynamics Of O + O₂ Exchange Reactions On An Ab Initio Potential Energy Surface Substantiate The Negative Temperature Dependence Of Rate Coefficients, Yaqin Li, Zhigang Sun, Bin Jiang, Daiqian Xie, Richard Dawes, Hua Guo

Chemistry Faculty Research & Creative Works

Theoretical/Experimental Comparison Of Deep Tunneling Decay Of Quasi-Bound H(D)Oco To H(D) + Co₂, Albert F. Wagner, Richard Dawes, Robert Continetti, Hua Guo

Chemistry Faculty Research & Creative Works

Peptide Bond Formation Via Glycine Condensation In The Gas Phase, Eric Van Dornshuld, Robert A. Vergenz, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

Isolation And Screening Of Microalgae From Natural Habitats In The Midwestern United States Of America For Biomass And Biodiesel Sources, Keesoo Lee, Megan L. Eisterhold, Fabio Rindi, Swaminathan Palanisami, Paul Ki-Souk Nam

Chemistry Faculty Research & Creative Works

Characterizing The B-P Stretching Vibration In Phosphorus-Substituted Phosphine Boranes, Dana N. Reinemann, Gregory S. Tschumper, Nathan I. Hammer

Chemistry Faculty Research & Creative Works

Fabrication Of Multifunctional Ferromagnetic Au₃Pd-Cose Nanoparticles, Wipula P. Liyanage, Sukhada Mishra, Kai Song, Manashi Nath

Chemistry Faculty Research & Creative Works

Homogeneous And Heterogeneous Noncovalent Dimers Of Formaldehyde And Thioformaldehyde: Structures, Energetics, And Vibrational Frequencies, Eric Van Dornshuld, Christina M. Holy, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

Epigenetic Modification, Dehydration, And Molecular Crowding Effects On The Thermodynamics Of I-Motif Structure Formation From C-Rich Dna, Yogini P. Bhavsar-Jog, Eric Van Dornshuld, Tracy A. Brooks, Gregory S. Tschumper, Randy M. Wadkins

Chemistry Faculty Research & Creative Works

Characterization Of The Potential Energy Surfaces Of Two Small But Challenging Noncovalent Dimers: P2)2 And (Pccp) 2, Eric Van Dornshuld, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

Computational Study Of The Rovibrational Spectrum Of Co₂-Cs₂, James Corgan Brown, Xiao-Gang Wang, Tucker Carrington Jr., Garry S. Grubbs, Richard Dawes

Chemistry Faculty Research & Creative Works

Ru/C: A Simple Heterogeneous Catalyst For The Amination Of Azoles Under Ligand Free Conditions, K. Harsha Vardhan Reddy, B. S.P. Anil Kumar, V. Prakash Reddy, R. Uday Kumar, Y. V.D. Nageswar

Chemistry Faculty Research & Creative Works

Wavefunction Methods For The Accurate Characterization Of Water Clusters, J. Coleman Howard, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

Specific Intracellular Uptake Of Herceptin-Conjugated Cdse/Zns Quantum Dots Into Breast Cancer Cells, Seung-Jin Han, Pierson Rathinaraj, Soo-Young Park, Young-Kyoo Kim, Joon Hyung Lee, Inn-Kyu Kang, Jong-Sik Moon, Jeffrey G. Winiarz

Chemistry Faculty Research & Creative Works

Antioxidant Potential Of Sutherlandia Frutescens And Its Protective Effects Against Oxidative Stress In Various Cell Cultures, Shakila Tobwala, Weili Fan, Connor J. Hines, William Robert Folk, Nuran Ercal

Chemistry Faculty Research & Creative Works

Synthesis, Optical Properties And Photovoltaic Applications Of Hybrid Rod-Coil Diblock Copolymers With Coordinatively Attached Cdse Nanocrystals, Shaohua Li, Yong Li, Clarissa A. Wisner, Lu Jin, Nicholas Leventis, Zhonghua Peng

Chemistry Faculty Research & Creative Works

C4a-Hydroperoxyflavin Formation In N -Hydroxylating Flavin Monooxygenases Is Mediated By The 2′-Oh Of The Nicotinamide Ribose Of Nadp⁺, Reeder Robinson, Somayesadat Badieyan, Pablo Sobrado

Chemistry Faculty Research & Creative Works