Digital Commons Network^™

Monomeric And Dimeric Metal Complexes Of A New Tridentate Azole-Isoindoline-Urea Ligand, Ben Hudak

Williams Honors College, Honors Research Projects

1,3-Diiminoisoindoline (DII) compounds have been found to be novel materials for both metal binding and chromophore applications. In this work, I am investigating the next synthetic step in developing pyrazole- and indazole-DII compounds. These compounds stem from the reaction of the unsubstituted imine of the pyrazole- or indazole-DII adduct with an isocyanate. These DII compounds, DII-pyrazolePhNCO, DII-pyrazolenapthylNCO, DII-indazolePhNCO, DII-indazolenapthylNCO, DII-pyrazoleptolylNCO, and DII-indazoleptolylNCO were prepared using ethanol as the solvent and heat. Metal acetates were then reacted with the ligands using DMF and heat. The acetate salts included copper (II) and nickel(II). Some distinctive hydrogen bonding interactions were observed in the …

Development And Validation Of An Analytical Method For Quantitative Determination Of Small Aldehydes In Plasma, Stephanie T. Clark

Chemistry & Biochemistry Theses - Archive

Small aldehydes such as formaldehyde and acetaldehyde are highly reactive metabolites that play important roles in biological processes related to oxidative stress, metabolism, and DNA damage. Because of their chemical reactivity, volatility, and low endogenous concentrations, accurate measurement of these compounds in biological samples remains analytically challenging. The goal was to develop and evaluate a practical analytical method for detecting small aldehydes in biologically relevant matrices using headspace gas chromatography mass spectrometry (HS-GC-MS). The method combined chemical derivatization with O-(2,3,4,5,6-pentafluorobenzyl)hydroxylamine (PFBHA) and headspace sampling to stabilize aldehydes and enable selective detection by mass spectrometry. Method development focused on optimizing derivatization …

Microwave Synthesis And Characterization Of Fe2ptge Nanoparticles, Ally T. Fennell, David Carnevale

Chemistry Theses

Magnetic, semiconductor, and spintronic materials are vital to the functionality of devices from household appliances and sensors to medical and computing systems. This study discusses a novel synthesis and characterization of nanoscale Fe₂PtGe nanoparticles. The material was synthesized using microwave irradiation (175oC, 5 minutes) and characterized using XRD, XRF, TEM, and VSM. XRD of the synthesized particles correlates to a cubic crystal structured, indicating a face-centered cubic (fcc) platinum structure with iron and germanium incorporated in a disordered manner. XRF confirms the presence and relative ratios of iron, platinum, and germanium species. TEM imagery shows spherical nanoparticles with an average …

Characterization Of Heusler Alloys: Co2nisn, Ni2cosn, And Conisn At The Nano And Bulk Level, Paige E. Klos, David Carnevale

Chemistry Theses

This project centered around the synthesis and modification of three materials in the Heusler alloy family CoxNiySn. These compounds consist of the two full Heuslers, Co2NiSn (10.7 nm) and Ni2CoSn (17.4), as well as the half-Heusler counterpart, CoNiSn (14.9 nm). This work also studies the growth of the nanoscale Heusler alloys to the bulk material through annealing at 600°C, which lead to increased crystallinity of Ni2CoSn but phase segregation of the Co2NiSn and CoNiSn. The initial nanoparticles were synthesized utilizing a CEM microwave with temperatures of 175/200°C. Samples were analyzed by X-Ray diffraction (XRD) for their crystallinity, which showed a …

Advancing Lipidomics Through Fluoroalcohol-Induced Multiphase Fractionation And Orthogonal Lc×Lc–Ms Detection, Md Al Amin

Chemistry & Biochemistry Dissertations

Comprehensive characterization of the lipidome remains a significant analytical challenge due to the immense structural diversity, wide dynamic range, and complex physicochemical continuum of lipid species. Conventional extraction methods, such as those by Bligh–Dyer and Folch, and one-dimensional liquid chromatography (1D-LC) often fail to resolve this complexity, leading to chromatographic overlap, severe ion suppression, and limited coverage of low-abundance or highly hydrophobic species. This dissertation addresses these bottlenecks by establishing a separation-driven analytical framework that integrates novel fluoroalcohol-induced multiphase systems (FAiTPS) with orthogonal multidimensional liquid chromatography–mass spectrometry (LC×LC–MS).

The core of this research is the development and physicochemical characterization of …

Scalable Transfer Of Dna Origami–Directed Nanoparticle Arrays Onto Functional Surfaces Using Thermal Release Tape, Yuwei Zhang, Chikadibia Genevieve Edward, Ethan Keuhn, Shelley D. Minteer, Risheng Wang

Chemistry Faculty Research & Creative Works

Precise integration of DNA origami nanostructures onto functional substrates is essential for advancing electronics, photonics, and biosensing. However, most surface-assembly methods are highly sensitive to substrate type, limiting their broader applications. Here, we introduce a thermal release tape (TRT)-assisted transfer method that enables efficient, large-area printing of DNA origami-guided gold nanoparticle (AuNP-DNA origami) arrays from mica onto diverse surfaces. The method relies on differential adhesion: AuNP-DNA origami arrays form strong electrostatic and hydrogen-bonding interactions with 3-aminopropyltriethoxysilane (APTES)-functionalized receiver substrates, while the TRT adhesive weakens upon heating to 120°C, allowing release from the tape. Using this approach, well-ordered AuNP-DNA origami arrays …

Evaluation Of A Novel Re-Crosslinkable Preformed Particle Gel For Conformance Control In Ultra-High Temperature Reservoirs, Yanbo Liu, Tao Song, Caleb Kwasi Darko, Thomas P. Schuman, Mingzhen Wei, Baojun Bai

Chemistry Faculty Research & Creative Works

Preferential fluid flow remains a major challenge in subsurface energy production and gas storage operations, resulting in excessive water production in mature oil fields, reduced heat extraction in geothermal reservoirs, and low sweep and storage efficiency in CO₂-EOR projects. Polymer gels are widely used to mitigate high-permeability channels; however, conventional systems exhibit limited plugging efficiency and short lifetimes in ultra-high-temperature reservoirs due to poor thermal stability. This study presents a novel ultra-high-temperature-resistant preformed particle gel (UHT-PPG) developed for conformance control in reservoirs with temperatures of 150–275 °C and severe super-K or channeling problems. The material was evaluated in …

Progression Toward Terminal Oxidation Of Starch Via Hybrid Organic–Enzymatic Bioanode For Renewable Carbohydrate Conversion, Adam Milam, Jose Intano, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

The performance of starch-based biofuel cells is fundamentally limited by inefficient utilization of the fuel's inherent energy density. Sequential oxidation of carbohydrate fuels, such as glucose, the monomeric unit of starch, using minimal catalyst systems has therefore emerged as a promising strategy to improve biofuel cell efficiency. Here, we extend a previously reported three-catalyst, organic–enzymatic glucose oxidation cascade to polymeric carbohydrate fuels by integrating enzymatic starch depolymerization with downstream electrochemical oxidation. To our knowledge, this represents the first demonstration of a defined hybrid organic–enzymatic cascade designed to drive progression of starch-derived glucose equivalents toward terminal oxidation using a minimal catalyst …

Closing The Nitrogen Loop In Groundwater With Biohybrid Technologies, Linjie Zhou, Biao Li, Jianhua Guo, Shelley D. Minteer, Yifeng Zhang

Chemistry Faculty Research & Creative Works

Nitrate in groundwater should be treated as a nitrogen source rather than a contaminant. Biohybrid technologies coupling microbial selectivity with renewable electro(photo)chemical energy offer opportunities to convert nitrate to value-added ammonium, although challenges remain in scalability, microbial stability, material–microbe integration, process engineering, regulatory compliance, and economic feasibility.

Reversible Fluorescence Quenching And Recovery In Pvp-Supported Copper Nanoparticles, Sara Rayan

Senior Honors Theses and Projects

Copper nanoclusters stabilized by polyvinylpyrrolidone (PVP) exhibit unique fluorescence properties that are highly sensitive to changes in their chemical environment, making them promising candidates for sensing applications. This study investigates the reversible fluorescence quenching and recovery behavior of PVP-supported copper nanoparticles in response to iron(III) ions and evaluates the selectivity of this response across different chemical conditions. Fluorescence quenching was examined using Fe³⁺ introduced as FeCl₃, followed by recovery experiments using ascorbic acid to assess reversibility through redox-driven interactions. To determine whether the observed response is specific to iron, potassium ferricyanide was used as an alternative Fe³⁺ source. Additional comparisons …

Investigating The Effects Of Atg3 On Autophagosome Size And Number, Keeran R. Senthil Kumar

Senior Honors Theses and Projects

Macroautophagy, or autophagy, is a highly conserved catabolic process in all eukaryotes which allows for the degradation of large cytosolic contents. It occurs in two forms: bulk autophagy, which is induced by nutrient deprivation and targets nonspecific cargo, and selective autophagy, which is induced by cellular stress and sequesters specific substrates. The process of autophagosome formation is carried out by a group of Atg (autophagy-related) proteins, one of which is Atg3. Atg3 functions as an E2-like enzyme by conjugating Atg8 — a ubiquitin-like protein — to phosphatidylethanolamine (PE), a step required for autophagosome membrane formation. This lipidation process is catalyzed …

Efficient Organic Molecular Crystal Structure Prediction Using The Density Functional Tight-Binding Method, Maureen M. Kitheka, Yan Jing, Yan Yao, Puja Goyal

Faculty Publications – Chemistry

Over the years, computational crystal structure prediction (CSP) for organic molecules has thrived as an area of research, spanning various scientific disciplines and having significant applications in industries such as pharmaceuticals and agrochemicals. Within the field of batteries, redox-active organic materials (ROMs) such as quinones have received increased attention as promising electrode materials for rechargeable batteries. However, experimental determination of the crystal structure of intermediate species formed during the discharge/charge cycle can often be challenging. Incomplete X-ray diffraction patterns can also lead to difficulties in crystal structure determination for ROMs used in batteries. Use of a semiempirical electronic structure method …

Radical-Based Oxidative Pretreatment Enhances Biofuel Production From Lignocellulosic Biomass Via Hydrothermal Liquefaction, João Vitor Dos Santos, Louis C. Bondurant, Patrick G. Hatcher

Chemistry & Biochemistry Faculty Publications

The sustainable production of biofuels from lignocellulosic biomass is a central goal in the transition to low-carbon energy systems. However, hydrothermal liquefaction (HTL), a promising thermochemical conversion pathway, is constrained by the high oxygen content and complex aromatic structure of lignin, which lowers bio-oil quality. Here, we used a model system of brown-rot-degraded white oak (Quercus alba) to test whether radical-based oxidative pretreatment could enhance HTL performance by converting lignin into more aliphatic intermediates. Oxidation was performed under simulated Fenton conditions using fixed Fe(II) (60 ppm) and two hydrogen peroxide concentrations (3 and 8 M), resulting in extensive lignin depolymerization …

Twenty-One Years Of Global Atmospheric Chlorine Inventories From Atmospheric Chemistry Experiment Fourier Transform Spectrometer (Ace-Fts) Measurements, N. Raymond, P. Bernath, C. Boone, M. P. Chipperfield

Chemistry & Biochemistry Faculty Publications

We present atmospheric chlorine inventories over 21 years (2004-2024) and five latitude bands (82-60°N, 60-30°N, 30°N-30°S, 30-60°S, 60-82°S) across altitudes from the surface up to 61 km. These inventories were calculated using the Atmospheric Chemistry Experiment-Fourier Transform Spectrometer (ACE-FTS) version 5.3 retrievals of the volume mixing ratios (VMRs) of 13 chlorine-containing species. Of these, five are product gases: HCl, HOCl, ClONO₂, COClF, COCl₂, and eight are source gases: CCl₄, CH₃Cl, CFC-11 (CCl₃F), CFC-12 ( CCl₂F₂), CFC-113 (CClF₂CCl₂F}), HCFC-22 (CHF₂Cl), HCFC-141b ( C₂H₃Cl₂F), and HCFC-142b (C₂H₃}Cl₂F). Where necessary, ACE-FTS data were supplemented with data from the TOMCAT 3-D chemical transport model, …

Scanning Electron Microscopy As A Potential Tool For Distinguishing Charcoal From Dark, Oxidized, Biomass, João Vitor Dos Santos, Aleksandar I. Goranov, Lais Gomes Fregolente, Joao Marcos De Lima-Faria, Diego Stefani Teodoro Martinez, Patrick G. Hatcher

Chemistry & Biochemistry Faculty Publications

Condensed aromatic carbon (ConAC) is widely used as a proxy for organic materials derived from biomass burning. However, recent evidence shows that ConAC can be also formed through nonpyrogenic oxidative processes. This study presents a proof-of-concept investigation using scanning electron microscopy (SEM) to distinguish charcoal from dark, ConAC-rich materials produced by ambient oxidation of biomass. Pine wood exposed to long-term iron-mediated oxidation was compared with unaltered wood and a controlled laboratory-generated charcoal reference. Conventional geochemical analytical methods, including benzenepoly(carboxylic acid) (BPCA) analysis, Fourier transform–ion cyclotron resonance–mass spectrometry (FT-ICR-MS), solid-state 13C nuclear magnetic resonance (NMR) spectroscopy, and elemental analysis, confirmed substantial …

High-Resolution Infrared Spectroscopy Of Jet-Cooled 1-Butene, Vladyslav Filatov

Chemistry Honors Papers

A high-resolution absorbance spectrum of 1-butene was obtained in the 994–1000 cm⁻¹ region using a quantum cascade laser-based spectrometer coupled with a supersonic jet expansion source. To mitigate the low number density of the molecular jet, a multi-pass optical configuration was employed to achieve an effective path length of approximately six passes. Experimental spectra were calibrated using a methanol reference and etalon. Supporting calculations for vibrational frequencies and rotational constants were performed at the MP2/cc-pVTZ level of theory. The observed spectral features were assigned to the vibrational band ν25 (centered at 993.67 cm⁻¹), which was identified as a primarily a-type …

Using Nmr Spectroscopy And Linear Discriminant Analysis To Molecular Profile Varietal Honey, Taylor Mac

Master's Theses and Doctoral Dissertations

In recent years, varietal honey has been a massive target of adulteration through mislabeling and the addition of other sugars. Unethical companies do this to cut production costs while still charging the consumer full price. Previous studies have used nuclear magnetic resonance (NMR) to unravel possible adulteration in honey, but currently, there are no standard rapid methods to authenticate varietal honey. In our research, we collected NMR signatures (“fingerprints”) and combined them with linear discriminant analysis (LDA) to predict the varietal, country, and region of varietal honey. As a part of the project, we investigated whether an adjustment to the …

Raw Data For The Manuscript "Silicon-Stabilized Three-Dimensional Covalent Networks In High Entropy Diborides", Michael Yeung, Reza Mohammadi

Chemistry Department Faculty Scholarship

Abstract for data:

Raw data for the journal publication, Silicon-stabilized three-dimensional covalent networks in high entropy diborides. ReadMe file provided.

Abstract for Journal publication: 

High entropy ceramics offer a pathway to stabilize unconventional chemistries beyond traditional alloying rules. We report the incorporation of silicon into an AlB₂-type high entropy diboride, Cr_0.2Nb_0.2Si_0.2Ta_0.2Ti_0.2B₂, despite silicon violating classical Hume-Rothery rules for alloying. Arc melting produced a phase-pure, chemically homogeneous structure, as confirmed by powder X-ray diffraction (pXRD) and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM–EDS). Silicon occupies …

Flow Injection Determination Of Fluoride For Total Organic Fluorine Analysis, Memona Zulafiqar

Chemistry & Biochemistry Theses

Poly- and perfluoroalkyl substances (PFAS) are anthropogenic chemicals that have gained increasing attention due to their association with a wide range of adverse health effects. These compounds are highly diverse, with approximately 15,000 PFAS reported. Their exceptional environmental stability and strong tendency to bioaccumulate result in environmentally relevant concentrations that typically occur at very low levels, often in the ng L⁻¹ range. This chemical diversity presents a major analytical challenge, as reference standards are available for only a limited number of PFAS. Consequently, conventional targeted analytical methods frequently quantify less than 1% of the total PFAS present, leading to a …

Flexible Membrane Electrodes For Use In High-Capacity Lithium-Ion Batteries, David A. Denemark

College of Graduate Studies: Theses & Dissertations

Wearable electronic devices require high-capacity flexible batteries to improve user comfort and increase usage time per charge. In this thesis, flexible lithium-ion battery (LIB) electrodes are prepared using a novel and scalable phase inversion method, embedding one-dimensional SnO₂ nanowires and double-walled carbon nanotubes within a porous polyacrylonitrile asymmetric membrane. The optimized electrode delivered an initial specific discharge capacity of 915.93 mAh g⁻¹, approximately 2.5 times greater than conventional graphite anodes, with 61.99% capacity retention after 45 cycles. The incorporation of a carbon mesh substrate further enhanced both electrochemical and mechanical performance, achieving 89.46% capacity retention after 45 cycles and a …

Investigating The Role Of Humic Acid In The Adsorption Mechanics Of Acetaminophen On Potassium Persulfate-Aged Polyethylene Terephthalate (Pet), Andrew Littleton, Maria Danielle Garrett, Phd

SPARK Symposium Presentations

Pharmaceutical contaminants such as acetaminophen (APAP) are showing a rising presence in aquatic environments, where their interactions with microplastics (MPs) can potentially modulate natural degradation mechanisms. Concurrent presence of the two substances has been shown to potentiate increase their individual harmful effects. This study investigates whether oxidative aging and humic-acid surface modification of PET microplastics influence APAP adsorption.

In this study, UV-aging was reproduced using an iron (II)-activated potassium persulfate (Fe(II)-KPS) oxidation system. Aqueous dissolved organic matter (DOM) is simulated using multi-hour exposure to humic acid. The MPs are then removed from the solution to examine adsorption mechanisms. While most …

Bridging The Knowledge-Practice Gap In Breast Cancer Awareness: A Nationwide Online Cross-Sectional Kap Study Among Adult Females In Nigeria, Madinat Hassan, Taofeek Tope Adegboyega, Bilkisu Usman Farouk, Sunday Zeal Bala, Rachael Olufunmilayo Oduyemi, Kazeem Owolabi, Munir Sani, Miracle Uwa Livinus, Hannatu Usman Ayuba, Sadiq Hassan, Ifeyinwa Maureen Okeke, Abednego Shekari, Murtala Jibril

Chemistry & Biochemistry Faculty Publications

Background and Aims

Breast cancer (BCa) is a major cause of cancer morbidity and mortality among women in Nigeria, with late presentation contributing to poor outcomes. This study assessed knowledge, attitudes, and willingness to perform breast self-examination (BSE) among adult females in Nigeria and examined associated factors.

Methods

We conducted a descriptive cross-sectional online survey between February 16 and April 30, 2024. A structured, pretested questionnaire was disseminated through digital platforms, yielding 711 consenting adult female respondents from all six geopolitical zones. Knowledge, attitude, and willingness-to-perform-BSE measures were analyzed using descriptive statistics, linear regression, and binary logistic regression. Associations were …

Global Characterization Of Stratospheric Sulfate Aerosols By The Atmospheric Chemistry Experiment (Ace), Peter Bernath, Manish Bhusal, Michael Lecours, Chris Boone

Chemistry & Biochemistry Faculty Publications

Stratospheric sulfate aerosol (SSA) is an important part of the Earth's climate system. SSA climate impact is determined in part by particle composition, which has been measured from orbit. The weight percent of sulfuric acid in SSA has been determined from atmospheric infrared transmittance spectra recorded with the Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS) in limb geometry using the Sun as a light source (solar occultation). The global average SSA composition varies from about 50 to 80 percent with lowest values during the Antarctic winter. Atmospheric extinction at a wavelength of 1 μm was included in the analysis to …

An Updated Infrared Solar Spectrum From Ace-Fts And A Ch Rovibrational Line List, Manish Bhusal, Peter F. Bernath, Léo Lavy, Chris D. Boone, Frank Hase

Chemistry & Biochemistry Faculty Publications

An updated Atmospheric Chemistry Experiment Fourier Transform Spectrometer infrared solar spectrum has been produced from low-Earth orbit covering 1829-4440 cm^-¹ (2.252-5.467 mu m). Spectroscopic constants for the v = 4 and v = 5 vibrational levels of the X²Π state of CH radical have been updated by incorporating additional vibration-rotation lines from the new solar spectrum and from an archival laboratory spectrum. New ab initio calculations of the permanent dipole moment function for the X²Π state were performed with the MOLPRO quantum chemistry package using the internally contracted multireference configuration interaction method. This dipole moment function, along with …

Characterization Of Phytoplankton-Excreted Metabolites Mediating Carbon Flux Through The Surface Ocean, Yuting Zhu, Hanna S. Anderson, Eli Salcedo, Samuel E. Miller, Krista Longnecker, Melissa C. Kido Soule, Sheean T. Haley, Gretchen J. Swarr, Rogier Braakman, Sonya T. Dyhrman, Elizabeth B. Kujawinski

Chemistry & Biochemistry Faculty Publications

The marine labile dissolved organic carbon (DOC) pool is a dynamic reservoir of thousands of molecules that cycles approximately one-quarter of Earth’s primary production within days to weeks. After excretion by phytoplankton and other microbes, metabolites are rapidly consumed, resulting in low standing concentrations (picomolar to low nanomolar). Despite the decades-long search for labile DOC sources and molecular identities, marine phytoplankton exometabolomes are not well characterized, largely due to difficulties in measuring small polar molecules in saline water. Here, we profiled the exometabolomes of six axenic phytoplankton species representing key functional groups including a diatom (Thalassiosira pseudonana CCMP1335), a …

Expanded Scorpionate And Siderophore-Inspired Ligands: From Foundational Designs To Modern Applications, Austin Winfield Medley, Trandon Allen Bender

Chemistry & Biochemistry Faculty Publications

Scorpionate ligands have been advanced significantly through systematic modifications of their apical atoms and heterocyclic arms, expanding their structural diversity and chemical reactivity. Recent biologically inspired variants now enable accurate modeling of complex bioinorganic motifs, such as the Fe₄S₄ clusters of nitrogenase, and support enzyme‐like reactivity under mild aqueous conditions. These developments have broadened the impact of scorpionate chemistry across bioinorganic modeling, homogeneous catalysis, and biorthogonal transformations. In particular, expanded tripodal scaffolds provide modular, tunable platforms for mimicking enzyme active sites and probing biological nitrogen fixation pathways. Beyond fundamental insight, these ligands present practical opportunities for sustainable catalysis by enabling …

M-Type Star Spectral Analysis: Sco Line List Including The B²Σ⁺-X²Σ⁺ Band System, Léo Lavy, Jacques Liévin, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

An analysis of the B²Σ⁺ − X²Σ⁺ band system of ⁴⁵Sc¹⁶O is presented. ScO was excited in a hollow cathode discharge, and its Doppler-limited resolution spectrum was measured with a Fourier transform spectrometer. The spectroscopic constants of the B²Σ⁺ state with v ≤ 3 are reported, and equilibrium constants are derived. Ab initio transition dipole moment functions are calculated for the A²Π − X²Σ⁺ and B²Σ⁺ − X²Σ⁺ transitions and scaled using lifetime measurements. We report new line lists of hyperfine-resolved transitions for ⁴⁵Sc¹⁶O with recalculated Einstein A coefficients and oscillator strengths of the …

The Hitran2024 Molecular Spectroscopic Database, I. E. Gordon, L. S. Rothman, R. J. Hargreaves, F. M. Gomez, T. Bertin, C. Hill, R. V. Kochanov, Y. Tan, P. Wcisło, V. Yu. Makhnev, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, A. Coustenis, B. J. Drouin, R. R. Gamache, J. T. Hodges, D. Jacquemart, E. J. Mlawer, A. V. Nikitin, V. I. Perevalov, M. Rotger, S. Robert, J. Tennyson, G. C. Toon, H. Tran, V. G. Tyuterev, E. M. Adkins, A. Barbe, D. M. Bailey, K. Bielska, L. Bizzocchi, T. A. Blake, C. A. Bowesman, P. Cacciani, P. Čermák, A. G. Császár, L. Denis, S. C. Egbert, O. Egorov, A. Yu. Ermilov, A. J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, M. Germann, E. R. Guest, J. J. Harrison, J. -M. Hartmann, A. Hjältén, S. -M. Hu, X. Huang, T. J. Johnson, H. Jóźwiak, S. Kassi, M. V. Khan, F. Kwabia-Tchana, T. J. Lee, D. Lisak, A. -W. Liu, O. M. Lyulin, N. A. Malarich, L. Manceron, A. A. Marinina, S. T. Massie, J. Mascio, E. S. Medvedev, V. V. Meshkov, G. Ch. Mellau, M. Melosso, S. N. Mikhailenko, D. Mondelain, H.S.P. Müller, M. O' Donnell, A. Owens, A. Perrin, O. L. Polyansky, P. L. Raston, Z. D. Reed, M. Rey, C. Richard, G. B. Rieker, C. Röske, S. W. Sharpe, E. Starikova, N. Stolarczyk, A. V. Stolyarov, K. Sung, F. Tamassia, J. Terragni, V. G. Ushakov, S. Vasilchenko, B. Vispoel, K. L. Vodopyanov, G. Wagner, S. Wójtewicz, S. N. Yurchenko, N. F. Zobov

Chemistry & Biochemistry Faculty Publications

The HITRAN database is a curated compilation of validated molecular spectroscopic parameters, established in the early 1970s. It is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of six major components. These components include the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimentally derived absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally …

Investigating The In Vitro Antimicrobial Potential And Comprehensive Computational Studies Of New Schiff Base Derivatives, Abrar Hussain, Shahzaib Akhter, Hammad Nasir, Khurram Shahzad, Muhammad Arfan, Sand Hyun Park

Chemistry & Biochemistry Faculty Publications

Antimicrobial resistance (AMR) is a growing global health threat driven by multidrug-resistant bacteria (Staphylococcus aureus, Pseudomonas aeruginosa), and fungi (Candida albicans, and C. parapsilosis). This study evaluated six novel Schiff base derivatives (HSB-1 to HSB-6) through integrated in vitro antimicrobial activity and comprehensive computational studies. In vitro disk diffusion assay demonstrated the largest zones of inhibition against S. aureus for HSB-6 and HSB-1 (15–17 mm), activity against P. aeruginosa for HSB-5 and HSB-6 (12 mm), and moderate antifungal activity for HSB-4 (8–11 mm). Molecular docking results correlated with the in vitro findings with the binding energy ΔG = −12.3 kcal/mol …

Sulfhydryl-Functionalized Diarylethenes: Synthesis, Photoswitching, And Fluorescent Properties, Pramod Aryal, Jonathan Bietsch, Gowri Sankar Grandhi, Josh Choi, Guijun Wang

Chemistry & Biochemistry Faculty Publications

Sulfhydryl group (SH) plays important roles in reactions with various functional groups, especially in biologically active systems. Photoswitchable diarylethene (DAE) derivatives have demonstrated applications in many research fields. Among the many classes of diarylethene derivatives, thiol derivatives have not been extensively explored. In this study, we systematically synthesized and characterized a series of bis-thiol functionalized dithienylethene derivatives. The thiol groups in this series are attached directly to the thiophene, or through a phenyl or methylene linker. Each series incorporated both dithienyl cyclopentene and hexafluorocyclopentene bridges and total six thiol substituted diarylethenes were synthesized. Among the six sulfhydryl DAE derivatives, four …