Chemistry Commons^™

Mach-Zehnder Quantum Interference Rules In Hydrocarbons With Substituents, Alaa Al-Jobory, Zainelabideen Y. Mijbil

Karbala International Journal of Modern Science

We have investigated the conditions of quantum interferences in hydrocarbons with substituents using density functional theory and tight binding approximation combined with non-equilibrium Green’s function technique. The chosen model systems, namely benzene and tripyridyl–triazine molecules, have elucidated three prominent rules. The ‘first rule’ is the occurrence of inevitable, destructive quantum interference when 1,3-benzene ring incorporates single substituent at the fifth site. The ‘second rule’ is the chaotic occurrence of quantum interferences due the position and/or type of the substituents. The ‘third rule’: the substituents decrease (increase) the probability of destructive (constructive) interferences

Physical-Chemical Characterization And Heavy Metals Assessment Of Waters And Sediments Of Sebou Watershed (Top Sebou, Morocco), Mohamed Kabriti, Eda Mahougnon Léonce, Chaimaa Merbouh, Bensaber Abdelfattah, Abdelmajid Achkir, Abdlhakim Aouragh, Iounes Nadia

Karbala International Journal of Modern Science

The main purpose of this study was to investigate the impact of human activities, geochemical background and seasons on pollutant pathway. Surface water, groundwater and sediments were assessed to highlight and confirm those impacts. Sixteen physico-chemical parameters were measured (T°, pH, O2, salinity, conductivity, BOD5, COD, SM, Cl-, NO2-, NO3-, NH4+, TAC, TH, SO₄²- and PO43-) and twelve metallic trace elements were analyzed (Ar, Cr, Zn, Mn, Ni, Fe, Al, Cd, Cu, Pb, K and Na). Five sampling campaigns were carried out in 18 sampling points for over one year, between July 2018 and July 2019 in the upstream part …

Nanocellulose Sheets From Oil Palm Empty Fruit Bunches Treated With Naoh Solution, Farah Fahma, Faiza Ayu Lestari, Ika Amalia Kartika, Nurmalisa Lisdayana, Evi Savitri Iriani

Karbala International Journal of Modern Science

The objective of this study is to produce nanocellulose sheets from oil palm empty fruit bunches (OPEFBs). Nanocellulose sheets from OPEFBs were prepared through the dewatering process using vacuum filtration. Subsequently, the produced sheets were treated with NaOH solution to improve the mechanical stability of their structure, causing them to be firm in water. The water absorption of nanocellulose sheet increased with increasing NaOH concentrations up to 20 wt%, increasing tensile strength, and Young’s modulus, but decreased when they were treated with 30 wt%. The diameter shrinkage of nanocellulose sheets was directly proportional to the NaOH concentration and soaking time. …

Molecular Structure Vibrational & Electronic Properties Of Some Isatin Derivatives, Fatma K. Fkandermili Prof, Fatma M. Aldibashi S, Hakan S. Sayiner Prof

Karbala International Journal of Modern Science

Abstract

In this study, Natural Bonding Orbitals (NBOs) were applied to isatin, 5‑fluoroisatin, 5‑chloroisatin, 5‑methylisatin and 5‑methoxyisatin using the Lee-Yang-Parr correlation functional B3LYP with 6‑311++G(2d,2p) basis set. Natural bonding analysis was performed to consider the transfer interactions of intra-molecular charge, pre-hybridization and electron density within the isatin, 5‑fluoroisatin, 5‑chloroisatin, 5‑methylisatin and 5‑methoxyisatin. In natural bonding orbital analysis, the wave functions of the electrons were explicated in sets of occupied Lewis type terms, (bonds or lone pairs) and sets of unoccupied non‑Lewis (anti‑bond and Rydberg) localized natural bonding orbitals. The electron density between these orbitals was correlated to stabilize the interaction …

Editorial Board

Karbala International Journal of Modern Science

No abstract provided.

Beneficial Impacts Of Incorporating The Non-Natural Amino Acid Azulenyl-Alanine Into The Trp-Rich Antimicrobial Peptide Bucathl4b., Areetha R D'Souza, Matthew R Necelis, Alona Kulesha, Gregory A. Caputo, Olga V Makhlynets

College of Science & Mathematics Departmental Research

Antimicrobial peptides (AMPs) present a promising scaffold for the development of potent antimicrobial agents. Substitution of tryptophan by non-natural amino acid Azulenyl-Alanine (AzAla) would allow studying the mechanism of action of AMPs by using unique properties of this amino acid, such as ability to be excited separately from tryptophan in a multi-Trp AMPs and environmental insensitivity. In this work, we investigate the effect of Trp→AzAla substitution in antimicrobial peptide buCATHL4B (contains three Trp side chains). We found that antimicrobial and bactericidal activity of the original peptide was preserved, while cytocompatibility with human cells and proteolytic stability was improved. We envision …

Poly(Pyridinium Salt)S Containing 2,7-Diamino-9,9'-Dioctylfluorene Moieties With Various Organic Counterions Exhibiting Both Lyotropic Liquid-Crystalline And Light-Emitting Properties, Pradip K. Bhowmik, Tae S. Jo, Jung J. Koh, Jongwon Park, Bidyut Biswas, Ronald Carlo G. Principe, Haesook Han, András F. Wacha, Matti Knaapila

Chemistry and Biochemistry Faculty Research

A series of poly(pyridinium salt)s-fluorene main-chain ionic polymers with various organic counterions were synthesized by using ring-transmutation polymerization and metathesis reactions. Their chemical structures were characterized by Fourier Transform Infrared (FTIR), proton (1H), and fluorine 19 (19F) nuclear magnetic resonance (NMR) spectrometers. These polymers showed a number-average molecular weight (Mns) between 96.5 and 107.8 kg/mol and polydispersity index (PDI) in the range of 1.12-1.88. They exhibited fully-grown lyotropic phases in polar protic and aprotic solvents at different critical concentrations. Small-angle X-ray scattering for one polymer example indicates lyotropic structure formation for 60-80% solvent fraction. A lyotropic smectic phase contains 10 …

Mechanical Characteristics Of Cement Paste In The Presence Of Carbon Nanotubes And Silica Oxide Nanoparticles: An Experimental Study, Moses Karakouzian, Visar Farhangi, Marzieh Ramezani Farani, Alireza Joshaghani, Mehdi Zadehmohamad, Mohammad Ahmadzadeh

Civil and Environmental Engineering and Construction Faculty Research

Considering the remarkable characteristics of nanomaterials, previous research studies investigated the effects of incorporating different types of these materials on improving the concrete properties. However, further studies are required to evaluate the complementary hybridization and synergistic influence of nanomaterials. In this research, the combined effect of adding nano silica particles (NS) and multi-walled carbon nanotubes (MWCNT) on enhancing both the compressive and flexural strengths of the cement paste was investigated. Moreover, the morphology of the interface between cement paste and aggregates was studied by scanning electron microscopy (SEM). The mixtures were prepared using three different portions of MWCNT and NS. …

Pathways To Detection Of Strongly-Bound Inorganic Species: The Vibrational And Rotational Spectral Data Of Alh2oh, Hmgoh, Alh2nh2, And Hmgnh2, Alexandria G. Watrous, Megan C. Davis, Ryan C. Fortenberry

Faculty and Student Publications

Small, inorganic hydrides are likely hiding in plain sight, waiting to be detected toward various astronomical objects. AlH2OH can form in the gas phase via a downhill pathway, and the present, high-level quantum chemical study shows that this molecule exhibits bright infrared features for anharmonic fundamentals in regions above and below that associated with polycyclic aromatic hydrocarbons. AlH2OH along with HMgOH, HMgNH2, and AlH2NH2 are also polar with AlH2OH having a 1.22 D dipole moment. AlH2OH and likely HMgOH have nearly unhindered motion of the hydroxyl group but are still strongly bonded. This could assist in gas phase synthesis, where …

Thermodynamics Of Ligand Binding And Global Structural Stability Of Human Serum Albumin, Matthew Walter Eskew

Dissertations and Theses

Protein structure is integral to its function. For the past 70 years differential scanning calorimetry has been used to measure protein structural stability. More recently it has been used to study macromolecular interactions. Interactions between proteins and ligands can manifest on differential scanning calorimetry melting curves or thermograms. Utilizing differential scanning calorimetry thermograms to detect or diagnose diseases has been a major goal in disease diagnostics. However, correlating specific ligand-protein interactions, as manifested in a thermogram, with a disease-specific plasma thermogram, has proven elusive.

Modified human serum albumin was utilized to develop a process to capture and retrieve ligands from …

Complex Fluid Dynamics: Chemo-Hydrodynamics Driven By Autocatalytic Reaction Fronts, Matthew Walter Eskew

Dissertations and Theses

Chemo-hydrodynamics generated from reaction-diffusion-convection processes of autocatalytic chemical systems are extensively studied for their applications in modeling complex systems. Compared to the more extensively studied autocatalytic systems, chlorite-tetrathionate and chlorite-trithionate, the chlorite-thiourea systems is relatively unexplored. Compared to the two previous systems, chlorite-thiourea has more straightforward chemical kinetics. To narrow the gap between chlorite-thiourea and the other systems a combination of experimental study and numerical simulation were employed to quantify this system.

Compared to established literature, experiments were performed at five orders of magnitude lower concentration of indicator, minimizing confounding effects of indicator on hydrodynamic motion. To accurately image the …

Collaborative Research: Development Of A Better Understanding Of Ambient Rm Chemistry, Reactions Forming, And Methods For Measurement, Seth Lyman

Funded Research Records

No abstract provided.

Denver - Speer Blvd & I-25

United States Data - Colorado

Relevant Publications

Air & Waste Management Association Publication (1996)

Environmental Science & Technology Publication (2000)

1998 Final Report

Denver 6th Ave & I-25

United States Data - Colorado

Relevant Publications

Atmospheric Environment Publication (2002)

Environmental Science & Technology Publication (1997)

Environmental Science & Technology Publication (1998)

Environmental Science & Technology Publication (2003)

Environmental Science & Technology Publication (2006)

Environmental Science & Technology Publication (2008)

Environmental Science & Technology Publication (2014)

Environmental Science & Technology Publication (2015)

Environmental Science & Technology Publication (2021)

1999 Final Report

2000 Final Report

2001 Final Report

2003 Final Report

2005 Final Report

2007 Final Report

2013 Final Report

2017 Final Report

2020 Final Report

Fresno

United States Data - California

Relevant Publications

Environmental Science & Technology Publication (2010)

2008 Final Report

2021 Final Report

Effective Microwave-Assisted Approach To 1,2,3-Triazolobenzodiazepinones Via Tandem Ugi Reaction/Catalyst-Free Intramolecular Azide–Alkyne Cycloaddition, Maryna O. Mazur, Oleksii S. Zhelavskyi, Eugene M. Zviagin, Svitlana V. Shishkina, Vladimir I. Musatov, Maksim A. Kolosov, Elena H. Shvets, Anna Yu. Andryushchenko, Valentyn A. Chebanov

Department of Chemistry: Faculty Publications

A novel catalyst-free synthetic approach to 1,2,3-triazolobenzodiazepinones has been developed and optimized. The Ugi reaction of 2-azidobenzaldehyde, various amines, isocyanides, and acids followed by microwave-assisted intramolecular azide–alkyne cycloaddition (IAAC) gave a series of target heterocyclic compounds in moderate to excellent yields. Surprisingly, the normally required ruthenium-based catalysts were found to not affect the IAAC, only making isolation of the target compounds harder while the microwave-assisted catalyst-free conditions were effective for both terminal and non-terminal alkynes

Non-Adiabatic Quantum Interference In The Ultracold Li + Lina → Li2+ Na Reaction, Brian K. Kendrick, Hui Li, Ming Li, Svetlana Kotochigova, James F.E. Croft, Naduvalath Balakrishnan

Chemistry and Biochemistry Faculty Research

Electronically non-adiabatic effects play an important role in many chemical reactions. However, how these effects manifest in cold and ultracold chemistry remains largely unexplored. Here for the first time we present from first principles the non-adiabatic quantum dynamics of the reactive scattering between ultracold alkali-metal LiNa molecules and Li atoms. We show that non-adiabatic dynamics induces quantum interference effects that dramatically alter the ultracold rotationally resolved reaction rate coefficients. The interference effect arises from the conical intersection between the ground and an excited electronic state that is energetically accessible even for ultracold collisions. These unique interference effects might be exploited …

Subsets Of Adjacent Nodes (Soan): A Fast Method For Computing Suboptimal Paths In Protein Dynamic Networks, Thomas Dodd, Xin-Qiu Joe Yao, Donald Hamelberg, Ivaylo Lvanov

Chemistry Faculty Publications

Suboptimal path analysis in a protein structural or dynamical network becomes increasingly popular for identifying critical residues involved in allosteric communication and regulation. Several software packages have been developed for calculating suboptimal paths, including NetworkView, WISP, and CNAPATH (Bio3D). Although these packages work well for biological systems of moderate sizes, they either dramatically slow down or are subjected to accuracy issues when applied to large systems such as supramolecular complexes. In this work, we develop a new method called SOAN, which implements a modified version of Yen’s algorithm for finding loopless k-shortest paths. Instead of searching the entire protein …

Neglected Nematodes: The Neurolenin Solution, Kevin M. Shea, Steven Williams

Chemistry: Faculty Publications

Over 1 billion people worldwide are affected by Neglected Topical Diseases (NTDs). This group of pathogens encapsulates viruses, bacteria and parasites, and disproportionately affects the world’s poorest and most vulnerable communities in Africa, Asia and Latin America. Lymphatic Filariasis (LF) is an NTD caused by a parasitic nematode infection. The larvae of these filarial nematode worms are transmitted via mosquito bites and disrupt the functioning of the infected individual’s lymphatic system. LF can be caused by three types of filarial worms, Wuchereria bancrofti, Brugia malayi and Brugia timori, which are transmitted by the Culex, Anopheles and Aedes mosquito families. Symptomatic …

Cown Sustains Nitrogenase Turnover In The Presence Of The Inhibitor Carbon Monoxide, Michael S. Medina, Kevin O. Bretzing, Richard A. Aviles, Kiersten M. Chong, Alejandro Espinoza, Chloe Nicole G. Garcia, Benjamin B. Katz, Ruchita N. Kharwa, Andrea Hernandez, Justin L. Lee, Terrence M. Lee, Christine Lo Verde, Max W. Strul, Emily Y. Wong, Cedric P. Owens

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Nitrogenase is the only enzyme capable of catalyzing nitrogen fixation, the reduction of dinitrogen gas (N₂) to ammonia (NH₃). Nitrogenase is tightly inhibited by the environmental gas carbon monoxide (CO). Nitrogen-fixing bacteria rely on the protein CowN to grow in the presence of CO. However, the mechanism by which CowN operates is unknown. Here, we present the biochemical characterization of CowN and examine how CowN protects nitrogenase from CO. We determine that CowN interacts directly with nitrogenase and that CowN protection observes hyperbolic kinetics with respect to CowN concentration. At a CO concentration of 0.001 atm, …

Synthesizing Laccol Based Polymers/Copolymers And Polyurethanes; Characterization And Their Applications, Imalka Marasinghe Arachchilage

USF Tampa Graduate Theses and Dissertations

In modern world research scopes are highly favored the areas of developing new polymer materials which are more integrated with the environment. Synthesizing eco-friendly, bio degradable polymer materials to replace petroleum based synthetic polymers to utilize in radiation hard applications is one of the main objectives of this study. 'Laccol' extracted from Vietnamese lacquer tree (Toxicodendron succedanea) polymerized with other monomers namely styrene and d-limonene (from citrus waste) respectively to develop copolymers via cationic polymerization. Laccol contains hydroxyl phenyl groups that act as radical scavengers, enhancing radiation resistance via their ability to convert excitation energy into non-chemistry inducing energy in …

Comprehensive Chromatographic Profiling Of Cannabis From 23 Usa States Marketed For Medical Purposes, Ramia Z. Al Bakain, Yahya S. Al-Degs, James V. Cizdziel, Mahmoud A. Elsohly

Faculty and Student Publications

In this research, cannabis varieties represent 23 USA States were assayed by GC-FID to generate their complex chemical profiles informative for plants clustering. Results showed that 45 cannabinoids and terpenoids were quantified in all plant samples, where 8 cannabinoids and 18 terpenoids were identified. Among organics, Δ9-THC, CBN (cannabinoids) and Fenchol (terpenoid) not only showed the highest levels overall contents, but also were the most important compounds for cannabis clustering. Among States, Washington, Oregon, California and Hawaii have the highest cannabis content. GC-FID data were subjected to PCA and HCA to find (1) the variations among cannabis chemical profiles as …

Crystal Structure Of Pimecrolimus Form B, C43h68clno11, Shivang Bhaskar '20, Joseph T. Golab, James A. Kaduk, Amy M. Gindhart, Thomas N. Blanton

Student Publications & Research

No abstract provided.

Blood Driven Biopower Cells: Acquiring Energy From Reverse Electrodialysis Using Sodium Concentrations From The Flow Of Human Blood, Efecan Pakkaner, Chase Smith, Christina Trexler, Jamie Hestekin, Christa Hestekin

Chemical Engineering Faculty Publications and Presentations

With the growth of the healthcare industry, small scale power sources are needed to support advancements in medical implants, artificial organs, and sensors throughout the body. However, it remains a challenge to find safe, reliable, and stable power sources for these devices. In this study, a miniaturized reverse electrodialysis (RED) biopower cell design using physiological salinity concentration differences between renal bloodstreams is explored for its potential to be used as a power supply for implantable medical devices. Two small scale RED devices produced consistent power for up to three to ten days, depending on the device design. A two-fold decrease …

Crystal Structure Of (E)-Doxepin Hydrochloride, C19h22nocl, Jerry Hong '20, Joseph T. Golab, James A. Kaduk, Amy M. Gindhart, Thomas N. Blanton

Student Publications & Research

No abstract provided.

Electronically Excited States Of Closed-Shell, Cyano-Functionalized Polycyclic Aromatic Hydrocarbon Anions, Taylor J. Santaloci, Ryan C. Fortenberry

Faculty and Student Publications

Few anions exhibit electronically excited states, and, if they do, the one or two possible excitations typically transpire beyond the visible spectrum into the near-infrared. These few, red-shifted electronic absorption features make anions tantalizing candidates as carriers of the diffuse interstellar bands (DIBs), a series of mostly unknown, astronomically ubiquitous absorption features documented for over a century. The recent interstellar detection of benzonitrile implies that cyano-functionalized polycyclic aromatic hydrocarbon (PAH) anions may be present in space. The presently reported quantum chemical work explores the electronic properties of deprotonated benzene, naphthalene, and anthracene anions functionalized with a single cyano group. Both …

Characterization Of A Broadly Specific Cadaverine N-Hydroxylase Involved In Desferrioxamine B Biosynthesis In Streptomyces Sviceus, Lesley Ann Giddings, George T. Lountos, Kang Woo Kim, Matthew Brockley, Danielle Needle, Scott Cherry, Joseph E. Tropea, David S. Waugh

Chemistry: Faculty Publications

N-hydroxylating flavin-dependent monooxygenases (FMOs) are involved in the biosynthesis of hydroxamate siderophores, playing a key role in microbial virulence. Herein, we report the first structural and kinetic characterization of a novel alkyl diamine N-hydroxylase DesB from Streptomyces sviceus (SsDesB). This enzyme catalyzes the first committed step in the biosynthesis of desferrioxamine B, a clinical drug used to treat iron overload disorders. X-ray crystal structures of the SsDesB holoenzyme with FAD and the ternary complex with bound NADP+ were solved at 2.86 Å and 2.37 Å resolution, respectively, providing a structural view of the active site environment. SsDesB crystallized as a …

Electronic Transitions In Rb2+ Dimers Solvated In Helium, Simon Albertini, Paul Martini, Arne Schiller, Harald Schöbel, Elham Ghavidel, Milan Ončák, Olof E. Echt, Paul Scheier

Faculty Publications

We have measured depletion spectra of the heteronuclear (⁸⁵Rb⁸⁷Rb⁺) dimer cation complexed with up to 10 He atoms. Two absorption bands are observed between 920 and 250 nm. The transition into the repulsive 1²Sigma_u⁺ state of HeRb₂⁺ gives rise to a broad feature at 790 nm (12650 cm^–1); it exhibits a blueshift of 98 cm^–1 per added He atom. The transition into the bound 1 ²Pi_u state of HeRb₂⁺ reveals vibrational structure with a band head at < 15522 cm^–1, a harmonic …

College Of Natural Sciences Newsletter, March 2021, College Of Natural Sciences

College of Natural Sciences Newsletters and Reports

Volume 2. Issue 3

Contents:

Page 1 Dean's Message
Page 2-3 Awards and Recognition
Page 4 Student Club Spotlight: MICROBIOLOGY CLUB
Page 5 Research Spotlight: Dr. Chakravarty
Page 6 Open PRAIRIE Data; Grants Awarded in CNS; Research Collquia
Page 7 A Busy Month in Review; Media Coverage of the College

High-Throughput Screen For Inhibitors Of The Type Iv Pilus Assembly Atpase Pilb, Keane J. Dye, Nancy J. Vogelaar, Pablo Sobrado, Zhaomin Yang

Chemistry Faculty Research & Creative Works

The bacterial type IV pilus (T4P) is a prominent virulence factor in many significant human pathogens, some of which have become increasingly antibiotic resistant. Antivirulence chemotherapeutics are considered a promising alternative to antibiotics because they target the disease process instead of bacterial viability. However, a roadblock to the discovery of anti-T4P compounds is the lack of a high throughput screen (HTS) that can be implemented relatively easily and economically. Here, we describe the first HTS for the identification of inhibitors specifically against the T4P assembly ATPase PilB in vitro. Chloracidobacterium thermophilum PilB (CtPilB) had been demonstrated to have robust ATPase …