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Inelastic, Exchange, And Reactive Processes In Rovibrationally Excited Collisions Of Hd With H, Boyi Zhou, Benhui Yang, Balakrishnan Naduvalath, B. K. Kendrick, Maodu Chen, P. C. Stancil 2021 University of Georgia

Inelastic, Exchange, And Reactive Processes In Rovibrationally Excited Collisions Of Hd With H, Boyi Zhou, Benhui Yang, Balakrishnan Naduvalath, B. K. Kendrick, Maodu Chen, P. C. Stancil

Chemistry and Biochemistry Faculty Research

The HD molecule is an important coolant in early universe chemistry models and a tracer of H2 in star-forming regions. Rate coefficients for collisional excitation and de-excitation of HD rotational and vibrational levels form important ingredients in astrophysical models. While collisions with He, H2, and H are the most important, available data for H + HD collisions are largely limited to temperatures less than 1000 K for the vibrational ground state, low-lying rotational levels of the v = 1 HD vibrational level, or computed without reactive contributions. Here, through explicit quantum scattering calculations, we report extensive data for rovibrational transitions …


Emergence Of Non-Hexagonal Crystal Packing Of Deswollen And Deformed Ultra-Soft Microgels Under Osmotic Pressure Control, Molla R. Islam, Rachel Nguyen, L. Andrew Lyon 2021 Chapman University

Emergence Of Non-Hexagonal Crystal Packing Of Deswollen And Deformed Ultra-Soft Microgels Under Osmotic Pressure Control, Molla R. Islam, Rachel Nguyen, L. Andrew Lyon

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Highly solvent swollen poly(N-isopropylacrylamide-co-acrylic acid) microgels are synthesized without exogenous crosslinker, making them extremely soft and deformable. These ultralow crosslinked microgels (ULC) are incubated under controlled osmotic pressure to provide a slow (and presumably thermodynamically controlled) approach to higher packing densities. It is found that ULC microgels show stable colloidal packing over a very wide range of osmotic pressures and thus packing densities. Surprising observation of co-existence between hexagonal and square lattices is also made over the lower range of studied osmotic pressures, with microgels apparently changing shape from spheres to cubes in defects or grain boundaries. It is proposed …


An Examination Of Factors Influencing Small Proton Chemical Shift Differences In Nitrogen-Substituted Monodeuterated Methyl Groups, Stuart J. Elliott, O. Maduka Ogba, Lynda J. Brown, Daniel J. O'Leary 2021 University of Liverpool

An Examination Of Factors Influencing Small Proton Chemical Shift Differences In Nitrogen-Substituted Monodeuterated Methyl Groups, Stuart J. Elliott, O. Maduka Ogba, Lynda J. Brown, Daniel J. O'Leary

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Monodeuterated methyl groups have previously been demonstrated to provide access to long-lived nuclear spin states. This is possible when the CH2 D rotamers have sufficiently different populations and the local environment is chiral, which foments a non-negligible isotropic chemical shift difference between the two CH2 D protons. In this article, the focus is on the N-CH2 D group of N-CH2 D-2-methylpiperidine and other suitable CH2 D piperidine derivatives. We used a combined experimental and computational approach to investigate how rotameric symmetry breaking leads to a 1H CH2 D chemical shift …


Enhanced Platinum (Ii) Drug Delivery For Anti-Cancer Therapy, Marek T. Wlodarczyk 2021 The Graduate Center, City University of New York

Enhanced Platinum (Ii) Drug Delivery For Anti-Cancer Therapy, Marek T. Wlodarczyk

Dissertations, Theses, and Capstone Projects

Over the years, anti-cancer therapies have improved the overall survival rate of patients. Nevertheless, the traditional free drug therapies still suffer from side effects and systemic toxicity, resulting in low drug dosages in the clinic. This often leads to suboptimal drug concentrations reaching cancer cells, contributing to treatment failure and drug resistance. Among available anti-cancer therapies, metallodrugs are of great interest. Platinum (II)-based agents are highly potent and are used to treat many cancers, including ovarian cancer (OC). Cisplatin (cis-diaminedichloroplatinum (II)) is the first Food and Drug Administration (FDA)-approved metallodrug for treatment of solid tumors, and its mechanism …


Don't Sell Them Short, There's More To Bacterial Natural Products Than Antibiotics, Alison Clare Domzalski 2021 The Graduate Center, City University of New York

Don't Sell Them Short, There's More To Bacterial Natural Products Than Antibiotics, Alison Clare Domzalski

Dissertations, Theses, and Capstone Projects

Recent genomic studies of microbiomes have revealed an overwhelming number of biosynthetic genes of unknown function. Most of these “cryptic” biosynthetic genes are not expressed in laboratory monocultures of individual microbes. Thus, there remains tremendous untapped potential for natural products discovery. Here we employ mixed microbial culture (MMC) as a simple yet powerful approach to awaken cryptic biosynthetic gene clusters. Our preliminary studies demonstrated that arrays of metabolites could be induced in MMCs upon environmental cues, such as surface adhesion. Using this system, we have screened, identified, and isolated bioactive bacterial metabolites, which were characterized structurally and biologically. Of the …


Sources And Aftermaths Of Pipeline Related Leaks And Spills, Justin Smith 2021 Kennesaw State University

Sources And Aftermaths Of Pipeline Related Leaks And Spills, Justin Smith

Symposium of Student Scholars

The escape of oil and other hazardous materials have been shown to pollute and destroy ecosystems. As an aspiring chemist, I am adamant about the secure handling and transportation of oil and other hazardous materials. In the past, researchers have concentrated on oil’s high viscosity. Oil’s high viscosity physically smothers wildlife, affecting their ability to continue critical functions such as respiration, feeding, and thermoregulation. My research focuses on the source of these oil spills, as well as natural gas leaks, for the purpose of risk assessment. In addition, I compare recovery efforts based on the cause of the leak/spill, the …


To Know The Land With Hands And Minds: Negotiating Agricultural Knowledge In Late-Nineteenth-Century New England And Westphalia, Justus Hillebrand 2021 University of Maine

To Know The Land With Hands And Minds: Negotiating Agricultural Knowledge In Late-Nineteenth-Century New England And Westphalia, Justus Hillebrand

Electronic Theses and Dissertations

Ever since the eighteenth century, experts have tried to tell farmers how to farm. The agricultural enlightenment in Europe marked the beginning of a long arc of new experts aiming to change agricultural knowledge and practice. This dissertation analyzes the pivotal period in the late nineteenth and early twentieth century in Germany and the United States when scientists, improvers, and market agents began to develop comprehensive ways to communicate agricultural innovation to farmers. In a functional approach to analyzing the negotiation of agricultural knowledge through its communication in things, words, and practices, this dissertation argues that the process of change …


Correlation Effects On Intramolecular C-H...Oh And O-H...O Hydrogen Bond Interactions In Azelaic Acid: An Ab Initio Study, Sabina Kalata, Alina Huang, Ruben Parra 2021 DePaul University

Correlation Effects On Intramolecular C-H...Oh And O-H...O Hydrogen Bond Interactions In Azelaic Acid: An Ab Initio Study, Sabina Kalata, Alina Huang, Ruben Parra

DePaul Discoveries

Electron correlation effects on both conventional, O-H…O, and nonconventional, C-H…O, intramolecular hydrogen bonds present in a selected azelaic acid folded conformation were evaluated ab initio using HF and MP2 methodologies. The relative strength of the hydrogen bonds was examined through different indicators derived from geometry, vibrational frequencies, and electron density along the hydrogen bond path. The HF method results in weaker O-H…O and C-H…O hydrogen bonds when compared with the corresponding results using the MP2 method. Additionally, the stability of the folded azelaic conformation is found to depend on the level of theory used. Accordingly, the zero-point corrected energies of …


Impacts Of Oil And Gas Wastes On Landfill Leachate, Sewage Treatment Plants, And The Environment, Lauren Badertscher 2021 Duquesne University

Impacts Of Oil And Gas Wastes On Landfill Leachate, Sewage Treatment Plants, And The Environment, Lauren Badertscher

Electronic Theses and Dissertations

Between January 2011 and March 2021 oil and gas wells in Pennsylvania produced

305,637,795 barrels of liquid waste and 6,992,957 tons of solid waste with the majority from

Marcellus Shale unconventional wells. This waste is not considered hazardous and over 89% of

the solid waste generated by unconventional and conventional oil and gas extraction has been

disposed of in landfills over the past decade. This study examined trends in the quantity of waste

produced and methods of disposal. Landfills accepting this waste were identified and their

general method of leachate treatment, using onsite facilities or offsite at wastewater treatment

plants, …


From Small Molecules To Infinite Crystals: Probing Noncovalent Interactions Through Vibrational Spectroscopy, Sadisha Nanayakkara 2021 Southern Methodist University

From Small Molecules To Infinite Crystals: Probing Noncovalent Interactions Through Vibrational Spectroscopy, Sadisha Nanayakkara

Chemistry Theses and Dissertations

During my four years in the CATCO group supervised by Dr. Kraka, I have been exposed to various topics targeted to address a multitude of chemical problems, broadening our knowledge of modern chemistry research as we know it. In undertaking the age-old problem of understanding the nature of chemical bonding, I could modestly contribute with my work, using in-house tools based on vibrational spectroscopy.

First part of my dissertation is focused on inventing new methods and tools to efficiently investigate chemical bonding, followed by the study of some non-covalent interactions, imperative in catalysis and solid-state chemistry. This includes analysis of …


Crystal Structure Of 2-(2,6-Diisopropylphenyl)-N,Ndiethyl- 3,3-Dimethyl-2-Azaspiro[4.5]Decan-1- Amine: A Diethylamine Adduct Of A Cyclic(Alkyl)- (Amino)Carbene (Caac), Roxanne A. Naumann, Joseph W. Ziller, Allegra Liberman-Martin 2021 Chapman University

Crystal Structure Of 2-(2,6-Diisopropylphenyl)-N,Ndiethyl- 3,3-Dimethyl-2-Azaspiro[4.5]Decan-1- Amine: A Diethylamine Adduct Of A Cyclic(Alkyl)- (Amino)Carbene (Caac), Roxanne A. Naumann, Joseph W. Ziller, Allegra Liberman-Martin

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The structure of the title compound, C27H46N2, at 93 K has monoclinic (P21/n) symmetry. The title compound was prepared by treatment of 2-(2,6-diiso­propyl­phenyl)-3,3-dimethyl-2-aza­spiro­[4.5]dec-1-en-2-ium hydrogen dichloride with two equivalents of lithium di­ethyl­amide. Characterization of the title compound by single-crystal X-ray diffraction and 1H and 13C NMR spectroscopy is presented. Formation of the di­ethyl­amine adduct of the cyclic(alk­yl)(amino)­carbene (CAAC) was unexpected, as deprotonation using lithium diiso­propyl­amide results in free CAAC formation.


Stimuli Responsive Dye-Containing Peg-Pla Block Copolymer Micelles And Computationally Assisted Design Of A Stapled Peptide Bundle, Tyler L. Odom 2021 Missouri State University

Stimuli Responsive Dye-Containing Peg-Pla Block Copolymer Micelles And Computationally Assisted Design Of A Stapled Peptide Bundle, Tyler L. Odom

MSU Graduate Theses

In this thesis, I report the preparation and characterization of dye-containing PEG-b-PLA block copolymer micelles and the computational design of a novel coiled-coil peptide bundle. The PEG-b-PLA micelles encapsulate hydrophobic molecules into their core and have strong potential as nanocontainers or delivery vesicles. In theory, these internalized molecules can be released upon exposure to mechanical forces that disrupt the micellar structures. This force-responsive nature is one of the inherent properties of micellar systems. However, there is a stark lack of research that utilize this property in applications. Along those lines, I have studied the behavior of …


Biomaterials With Structural Hierarchy And Controlled 3d Nanotopography Guide Endogenous Bone Regeneration, Shixuan Chen, Hongjun Wang, Valerio Luca Mainardi, Giuseppe Talò, Alec McCarthy, Johnson V. John, Matthew J. Teusink, Liu Hong, Jingwei Xie 2021 University of Nebraska Medical Center

Biomaterials With Structural Hierarchy And Controlled 3d Nanotopography Guide Endogenous Bone Regeneration, Shixuan Chen, Hongjun Wang, Valerio Luca Mainardi, Giuseppe Talò, Alec Mccarthy, Johnson V. John, Matthew J. Teusink, Liu Hong, Jingwei Xie

Chemistry Department: Faculty Publications

Biomaterials without exogenous cells or therapeutic agents often fail to achieve rapid endogenous bone regeneration with high quality. Here, we reported a class of three-dimensional (3D) nanofiber scaffolds with hierarchical structure and controlled alignment for effective endogenous cranial bone regeneration. 3D scaffolds consisting of radially aligned nanofibers guided and promoted the migration of bone marrow stem cells from the surrounding region to the center in vitro. These scaffolds showed the highest new bone volume, surface coverage, and mineral density among the tested groups in vivo. The regenerated bone exhibited a radially aligned fashion, closely recapitulating the scaffold’s architecture. The organic …


Aromatic Substitution: Another View, Charles A. Kingsbury 2021 University of Nebraska-Lincoln

Aromatic Substitution: Another View, Charles A. Kingsbury

Chemistry Department: Faculty Publications

Electrophilic substitution on substituted benzenes is reviewed in terms of molecular orbitals. The HOMO falls into two classes. For all meta director C-X groups, a node passes through the ring and through the substituent C-X bond. With ortho/para director C-X groups, a node perpendicular to the one described above, passes through the ortho-meta bonds.


Gate-Tunable Optical Extinction Of Graphene Nanoribbon Nanoclusters, Erin Sheridan, Gang Li, Mamun Sarker, Shan Hao, Ki-Tae Eom, Chang-Beom Eom, Alexander Sinitskii, Patrick Irvin, Jeremy Levy 2021 University of Pittsburgh, Pittsburgh Quantum Institute

Gate-Tunable Optical Extinction Of Graphene Nanoribbon Nanoclusters, Erin Sheridan, Gang Li, Mamun Sarker, Shan Hao, Ki-Tae Eom, Chang-Beom Eom, Alexander Sinitskii, Patrick Irvin, Jeremy Levy

Chemistry Department: Faculty Publications

We investigate the optical response of graphene nanoribbons (GNRs) using the broadband nonlinear generation and detection capabilities of nanoscale junctions created at the LaAlO3/SrTiO3 interface. GNR nanoclusters measured to be as small as 1–2 GNRs in size are deposited on the LaAlO3 surface with an atomic force microscope tip. Time-resolved nonlinear optical probes of GNR nanoclusters reveal a strong, gate-tunable second and third harmonic response, as well as strong extinction of visible to near-infrared light at distinct wavelengths, similar to previous reports with graphene.


Computational Analysis Of Type 3 Iodothyronine Deiodinase: Potential Inhibitors, Substrate Binding, And Dimer Structure, Eric Scott Marsan 2021 Old Dominion University

Computational Analysis Of Type 3 Iodothyronine Deiodinase: Potential Inhibitors, Substrate Binding, And Dimer Structure, Eric Scott Marsan

Chemistry & Biochemistry Theses & Dissertations

Thyroid hormones (THs) in mammalian tissues are crucial for development and maintaining metabolic homeostasis. Iodothyronine deiodinases (Dios) remove iodines from THs by a selenocysteine (Sec) residue, which either activates or inactivates them. Halogen bonding (XB) has been proposed to describe the interaction between the Se and I atoms of the T4-Dio complex. Disruption of TH homeostasis by xenobiotics, such as polybrominated diphenyl ethers (PBDEs) and polychlorinated biphenyls (PCBs) can cause deleterious effects on the endocrine system. Experimental studies have indicated that PBDEs and PCBs could disrupt TH homeostasis by inhibiting Dio through XB formation. However, no current quantitative study exists …


Purine Nucleosides Modified At C8 Or C2 Position With (Β-Halo)Vinylsulfone And Β-Ketosulfone Reactive Groups And Their Incorporation Into Dna: Synthesis Of The Organoarsenical Antibiotic Arsinothricin And Polyaromatic Hydrocarbons, Md Abu Hasan Howlader 2021 Florida International University

Purine Nucleosides Modified At C8 Or C2 Position With (Β-Halo)Vinylsulfone And Β-Ketosulfone Reactive Groups And Their Incorporation Into Dna: Synthesis Of The Organoarsenical Antibiotic Arsinothricin And Polyaromatic Hydrocarbons, Md Abu Hasan Howlader

FIU Electronic Theses and Dissertations

Modified nucleosides gained great attention as potential anticancer and antiviral therapeutics. In this dissertation, synthesis and reactivity of (β-iodovinyl)sulfone and β-ketosulfone groups incorporated into purine nucleosides at C8 or C2 positions and DNA incorporation of their 5' triphosphates have been developed. Moreover, synthesis of novel antibiotic arsinothricin (AST) as well as polycyclic aromatic hydrocarbons (PAHs) have been discussed. The 8-(1-iodo-2-tosylvinyl)-2'-deoxyadenosine and 8-(1-Iodo-2-tosylvinyl)adenosine were synthesized employing iodovinylsulfonation of 8-ethynyl precursors with TsNa/I2/NaOAc. The 8-(β-iodovinyl)sulfonyl-2'-deoxyguanosine was prepared via radical mediated iodovinylsulfonation of 8-ethynyl-2'-deoxyguanosine with TsNHNH2/KI/(BzO)2. Conformationally different C2 substituted isomeric adenosine analogues were prepared by iodovinylsulfonation …


Ultrafast Adsorbate Excitation Probed With Subpicosecond-Resolution X-Ray Absorption Spectroscopy, Elias Diesen, Hsin-Yi Wang, Simon Schreck, Matthew Weston, Hirohito Ogasawara, Jerry LaRue, Fivos Perakis, Martina Dell'Angela, Flavio Capotondi, Luca Giannessi, Martin Beye, Filippo Cavalca, Boyang Liu, Jörgen Gladh, Sergey Koroidov, Piter S. Miedema, Roberto Costantini, Tony F. Heinz, Frank Abild-Pedersen, Johannes Voss, Alan C. Luntz, Anders Nilsson 2021 SLAC National Accelerator Laboratory

Ultrafast Adsorbate Excitation Probed With Subpicosecond-Resolution X-Ray Absorption Spectroscopy, Elias Diesen, Hsin-Yi Wang, Simon Schreck, Matthew Weston, Hirohito Ogasawara, Jerry Larue, Fivos Perakis, Martina Dell'angela, Flavio Capotondi, Luca Giannessi, Martin Beye, Filippo Cavalca, Boyang Liu, Jörgen Gladh, Sergey Koroidov, Piter S. Miedema, Roberto Costantini, Tony F. Heinz, Frank Abild-Pedersen, Johannes Voss, Alan C. Luntz, Anders Nilsson

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

We use a pump-probe scheme to measure the time evolution of the C K-edge x-ray absorption spectrum from CO/Ru(0001) after excitation by an ultrashort high-intensity optical laser pulse. Because of the short duration of the x-ray probe pulse and precise control of the pulse delay, the excitation-induced dynamics during the first picosecond after the pump can be resolved with unprecedented time resolution. By comparing with density functional theory spectrum calculations, we find high excitation of the internal stretch and frustrated rotation modes occurring within 200 fs of laser excitation, as well as thermalization of the system in the picosecond …


A Bacterial Inflammation Sensor Regulates C-Di-Gmp Signaling, Adhesion, And Biofilm Formation, Arden Perkins, Dan A. Tudorica, Raphael D. Teixeira, Tilman Schirmer, Lindsay Zumwalt, O. Maduka Ogba, C. Keith Cassidy, Phillip J. Stansfeld, Karen Guillemin 2021 University of Oregon

A Bacterial Inflammation Sensor Regulates C-Di-Gmp Signaling, Adhesion, And Biofilm Formation, Arden Perkins, Dan A. Tudorica, Raphael D. Teixeira, Tilman Schirmer, Lindsay Zumwalt, O. Maduka Ogba, C. Keith Cassidy, Phillip J. Stansfeld, Karen Guillemin

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Bacteria that colonize animals must overcome, or coexist, with the reactive oxygen species products of inflammation, a front-line defense of innate immunity. Among these is the neutrophilic oxidant bleach, hypochlorous acid (HOCl), a potent antimicrobial that plays a primary role in killing bacteria through nonspecific oxidation of proteins, lipids, and DNA. Here, we report that in response to increasing HOCl levels, Escherichia coli regulates biofilm production via activation of the diguanylate cyclase DgcZ. We identify the mechanism of DgcZ sensing of HOCl to be direct oxidation of its regulatory chemoreceptor zinc-binding (CZB) domain. Dissection of CZB signal transduction reveals that …


Assessing Competitive Reaction Rates In The Nitration Of 2-Methylbiphenyl, Biphenyl, And Toluene To Determine Steric Restriction In Resonance-Stabilized Planarization Of The Carbocation Intermediates, Victor A. Hanson, Tristan Wine, Kevin Bartlett, Joshua Padilla, Alessandro Rizzi 2021 Seattle Pacific University

Assessing Competitive Reaction Rates In The Nitration Of 2-Methylbiphenyl, Biphenyl, And Toluene To Determine Steric Restriction In Resonance-Stabilized Planarization Of The Carbocation Intermediates, Victor A. Hanson, Tristan Wine, Kevin Bartlett, Joshua Padilla, Alessandro Rizzi

Honors Projects

Electrophilic aromatic substitution (EAS) reactions have long been a fundamental addition to sophomore-level organic chemistry classes, allowing students the opportunity to explore the electron donating and withdrawing effects of electrons contained in the substituents of the aromatic reactant. In this paper we present preliminary findings on the nitration of methylated biphenyls using kinetic and regioselective assessments to analyze steric influences on the planarization of 2-methylbiphenyl after EAS nitration. Our preliminary findings show that nitration favors the methylated phenyl ring of 2-methylbiphenyl, indicating that the steric influence of the methyl group restricts planarization of the carbocation intermediate. Furthermore, a competition nitration …


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