Chemistry Commons^™

Vt-Nmr Analysis Of Rotation-Inversion Of N-(4-Hydroxybutyl)-N-(2,2,2-Trifluoroethyl) Tert-Butyl Carbamate: Utilizing The −Ch2cf3 Appendage As A Reporter On E/Z-Isomerization, Brian Jameson, Rainer Glaser

Chemistry Faculty Research & Creative Works

The rotational barrier about the CN carbamate bond of N-(4-hydroxybutyl)-N-(2,2,2-trifluoroethyl) tert-butyl carbamate 1 was determined by variable temperature (VT) 13C and 19F NMR spectroscopy. The −CH2CF3 appendage reports on rotational isomerism and allows for the observation of separate signals for the E- and Z-ensembles at low temperature. The activation barrier for E/Z-isomerization was quantified using Eyring-Polanyi theory which requires the measurements of the maximum difference in Larmor frequency Δνmax and the convergence temperature Tc. Both Δνmax and Tc were interpolated by analyzing sigmoidal functions fitted to data describing signal separation and the quality of the superposition of the E- and …

Enhancing The Antibiotic Properties Of Meropenem With Hydrophobic Ion-Pairing, Krishna Paul, Bidhan Barua, Lark Perez

STEM Student Research Symposium Posters

Antibiotic Resistance is one of the most urgent global threat to humankind. Most antibiotics are hydrophilic in nature while proteins and peptides are lipophilic. Enhancing lipophilicity of the antibiotic by HIP can increase solubility of the drugs in human and improve antibacterial effect as well. We hypothesized that formation of a hydrophobic drug complex would change the physical properties of the antibiotic and enhance its antimicrobial activity.

Characterization Of Lysozyme Stability In The Presence Of Lonic Liquids, Madison Scott, Ramzy T.M. Malak, Daniel Obeid, Chun Wu, Timothy Vaden, Gregory A. Caputo

STEM Student Research Symposium Posters

Hen egg white lysozyme (Lyz) has been a well studied model system in biophysical investigations for decades. The protein is a small, primarily helical, highly soluble protein that is both commercially available and easily accessible. lonic liquids (ILs), often referred to as room-temperature ionic liquids or molten salts, have garnered great interest in the last 15-20 years as potential components of electrochemical devices or applications. More recently, the biocompatibility of these molecules has developed an increased interest in the field, especially considering that some IL species can stabilize biomolecular structures while other ILs strongly destabilize 3D structures. In this study, …

Myoglobin Unfolding And Protein Stability With Tmg, Eustratios R. Kossis, Dimitra N. Kossis, Kristen Rass, Taha Shahbaz, Gregory A. Caputo, Timothy Vaden

STEM Student Research Symposium Posters

Myoglobin, a widely studied protein in biophysics, is a small, helical, and highly soluble protein that has been investigated for decades. Its heme prosthetic group facilitates easy analysis of its folding state through absorbance spectroscopy. Ionic liquids (ILs), particularly room-temperature ionic liquids or molten salts, have gained significant attention in the past 15- 20 years for their potential use in electrochemical devices. Recently, their biocompatibility has become a focal point in research, given that certain IL species can either stabilize or destabilize biomolecular structures. This study employs absorbance and fluorescence spectroscopy to examine how amino acid-based ILs, specifically tetramethyl guanidine …

Identifying V. Cholerae's Autoinducer To Manipulate Its Quorum Sensing, Jason X. Tran, Daniel Palacio, Lark Perez

STEM Student Research Symposium Posters

• Vibrio cholerae is a gram-negative anaerobic bacteria that inhabits brackish or saltwater areas.

• Causative agent of cholera, which results in acute diarrhea and dehydration.

• Uses quorum sensing, a cell density dependent method of communicating with other bacteria and regulating its entire lifecycle of infection. (gene expression of functions such as biofilm formation, virulence, and more)

• Vibrio cholerae determines bacterial population based on the secretion of several signaling molecules called an autoinducer from others of their kind.

• Upon adequate accumulation, they can deactivate their virulence and begin to leave their host’s body to continue infecting other …

Thermal Destabilization Of Azurin By Fatty Acid Ionic Liquids, Brandon Burrell, Austin K. Clark, Achismita Dutta, Esha Prajapati, Sierra Cottle, Andrew Ogungimi, Justin Burrell, Timothy D. Vaden

STEM Student Research Symposium Posters

Azurin is a mixed-structure redox protein involved in bacterial denitrification. Previous studies have shown that azurin is destabilized by imidazolium chloride ionic liquids (ImCl ILs) that can form micelles in aqueous solution, likely by micellar encapsulation. In these ImCl ILs the micelles form from the imidazolium cations. A relatively new class of ionic liquids is fatty acid ionic liquids (FAILs), in which the anion is a fatty acid. In FAILs micelles can form from the fatty acid anions. This presentation presents the results of a thermal unfolding study of azurin in the presence of FAILs in solution. The FAILs tetramethylguanidinium …

Li2mp2s6: Building-Block Approach To A Family Of 2d Non-Van Der Waals-Layered Materials And Their Water, Ammonia, And Ion Intercalation Properties, Santhoshkumar Sundaramoorthy, Nikolay Gerasimchuk, Kartik Ghosh, Steven P. Kelley, Amitava Choudhury

Chemistry Faculty Research & Creative Works

A series of non-van der Waals 2D quaternary thiophosphates with nominal composition, Li₂MP₂S₆ (M = V, Mn, Fe, Co, Ni, and Zn), has been successfully synthesized through solid-state metathesis reactions by a building block approach as well as starting with a stoichiometric combination of elements. Li4-nxMxn+P2S6 (M = V, Fe, Ni, Co, and Zn; x = 0.5-1, n = 2 or 3) crystallize in the P3̅1m space group, while Li₂MnP₂S₆ crystallizes in R3̅. All the compounds form a 2D layered structure through edge sharing MS6 octahedra and P₂S …

Li2mp2s6: Building-Block Approach To A Family Of 2d Non-Van Der Waals-Layered Materials And Their Water, Ammonia, And Ion Intercalation Properties, Santhoshkumar Sundaramoorthy, Nikolay Gerasimchuk, Kartik Ghosh, Steven P. Kelley, Amitava Choudhury

Chemistry Faculty Research & Creative Works

A Series of Non-Van Der Waals 2D Quaternary Thiophosphates with Nominal Composition, Li2MP2S6 (M = V, Mn, Fe, Co, Ni, and Zn), Has Been Successfully Synthesized through Solid-State Metathesis Reactions by a Building Block Approach as Well as Starting with a Stoichiometric Combination of Elements. Li4-NxMxn+P2S6 (M = V, Fe, Ni, Co, and Zn; X = 0.5-1, N = 2 or 3) Crystallize in the P3̅1m Space Group, While Li2MnP2S6 Crystallizes in R3̅. All the Compounds Form a 2D Layered Structure through Edge Sharing MS6 Octahedra and P2S6 Units with Li Atoms Occupying the Interlayer Spaces. X-Ray Diffraction and Thermogravimetric …

Molybdenum Alkylidyne Complexes With Phenoxide Ligands For Alkyne Metathesis, Marvin L. Stewart Jr

LSU Doctoral Dissertations

Abstract

Alkyne metathesis is a powerful synthetic tool, which provides easy access to complex organic molecules in a single-step. It is a dynamic covalent reaction that scrambles alkynes, carbon-carbon triple bonds (C≡C). Molybdenum- or tungsten-alkylidyne (Mo≡C, W≡C) complexes are typically used as catalyst to cleave and reform alkyne bonds. Our goal has been to gain a deeper understanding of the intrinsic differences between functional ligands by the development of novel phenoxide ligands.

In chapter 2 we explore the detailed synthesis of novel phenoxide podand ligands in an effort to identify their mo-alkylidyne complexes. We were able to synthesize a variety …

Predictors Of Student Success In College-Level General Chemistry, Elijah J. Engler, Clarice Ak Kelleher

Binghamton University Undergraduate Journal

Success in college-level general chemistry is important because it is a required course for many different STEM majors and student success in early STEM classes correlates with retention of students in STEM. Identifying factors associated with success and failure can give educators a better understanding of the warning signs to look out for in struggling students. This paper compares factors and behaviors with final grades in general chemistry courses at Binghamton University, including adjectives selected from a word bank (“valued,” “supported,” etc.), resources used, and opinion on group work as it relates to learning. Correlations were found between student adjective …

One-Pot Synthesis Green Zinc Oxide Nanoparticles Immobilized On Activated Carbon Derived From Pineapple Peel For Adsorption Of Pb(Ii), Vienna Saraswaty, Evyka Setya Aji, Ardi Ardiansyah, Ayu Hanifah, Nathania Puspitasari, Shella Permatasari Santoso, Sandy Budi Hartono, Chandra Risdian, Elsy Rahimi Chaldun, Henry Setiyanto

Karbala International Journal of Modern Science

The current study introduces a one-pot technique for synthesizing an environmentally benign and cheap composite adsorbent, namely ZnO-PPAC, for the adsorption of Pb(II). The designated adsorbent was prepared by incorporating green synthesized zinc oxide (ZnO) nanoparticles on activated carbon-derived from pineapple peel. The prepared adsorbents were characterized using XRD, SEM, EDS, FTIR, and BET techniques. The XRD pattern verifies that the ZnO was successfully synthesized and immobilized onto the PPAC in a one pot synthesis system. The surface areas of ZnOPPAC and PPAC adsorbents were 13.62 m2/g and 961.96 m2/g, respectively. The FTIR evaluation of the ZnO-PPAC adsorbent revealed several …

Modern Approaches To Treating Hospital Acquired Infections: An Overview Of Current Treatments Using Antibiotics And New Therapies Centered Around Photo-Activated Porphyrins, Meghan Johns

Senior Honors Theses

Annually, hospital-acquired infections (HAIs) affect hundreds of thousands of people in the U.S. and impose a great economic burden. The current problem is further exacerbated due to the failure of traditional treatment strategies considering the rise in antimicrobial resistance rates. Besides the fact that antimicrobial resistances complicates clinical treatment strategies, patients are also more vulnerable to secondary infections and complications from prolonged antibiotic use. As a result, research investigating novel treatment strategies for bacterial infections has recently increased. A strategy using porphyrin-based compounds is showing promise. Porphyrins and their derivatives have exhibited bactericidal effects against Gram-positive bacteria by the destruction …

Methods For Computing Rovibrational Spectral Data With Applications To Inorganic Oxides And Hydrocarbons, Alexandria Watrous

Honors Theses

Computational chemistry focuses on finding solutions to the time-independent Schrödinger equation for systems of interest to study their molecular properties such as rovibrational spectral data. Any molecule containing more than one electron cannot be solved explicitly but coupled cluster theory offers one of the best approximations. One such application of this method is to molecules of astrochemical interest to support observation and experimental data. Chapters 2, 3, and 4 look at the performance of new couple cluster theory methods including composite and hybrid methods for ground and excited state rovibrational data. Chapters 5 - 9 use the previously mentioned methods …

Synthesis Of Trisubstituted Bismuth Complexes For Future Research, Cassidy Belk

Undergraduate Theses

Bismuth, a relatively inexpensive heavy metal with low toxicity, has the potential to be used in medicines and anticancer drugs. This project is exploring bismuth complexes with ligands based on chalcones, which are a type of small organic molecules with known anticancer properties. Preliminary results on a bismuth-chalcone complex indicate that substituted aryl bismuth complexes have better anticancer activity than triphenylbismuth or the chalcone ligand on its own. A series of trisubstituted bismuth molecules were synthesized using a BiCl₃ Grignard reaction under a nitrogen atmosphere with different substituents to provide electron donating groups, electron withdrawing groups or bulk. X-ray …

Ruthenium Metal Complex Interaction With Dna Of Tumor Cells, Danielle N. Baca

Research & Creative Achievement Day

In this project, computational chemistry was used to dock variations of (p-Cymene)Ru(curcuminato)chloro (Ru-cur) in DNA strands to find the best affinity for potential anti-cancer drugs. The Ru-cur complex has been chosen as the metal anticancer complex because it is not very toxic, selective for cancer cells, and has ligand exchange kinetics similar to those of platinum. First the geometry of the Ru-cur complex was optimized via a quantum mechanical method. The GAMESS program was used for this portion. Once the geometry of the complex was optimized, docking programs were explored to find the best docking poses and binding energies for …

Allylic Rearrangement In Nbs Bromination Reactions, Devann J. Harris, Bryanna L. Wichner

Research & Creative Achievement Day

The allylic bromination of alkenes using N-bromosuccinimide (NBS) is a useful and selective substitution reaction, in which bromine radicals abstract hydrogen from the alkene to form a resonance-stabilized radical intermediate. However, allylic rearrangement can be a consequence of the intermediate's two resonance structures. Some literature sources imply that NBS bromination gives only one major product from asymmetrical alkenes, e.g., 2-hexene and 2-heptene, even when they should form equally stable but non-equivalent resonance contributors. In this research, bromination of trans-2-hexene was performed using cyclohexane as the solvent, and the products were analyzed using GC-MS to determine if only one product, 4-bromo-2-hexene, …

Analysis Of Rabies Neutralizing Antibody Titers In The Feline Population Of Winona County, Olivia M. Hendrickson, Jensen K. Christensen

Research & Creative Achievement Day

Canine rabies vaccination, vital for both animal and human health, is well studied and understood. In contrast, our understanding of feline rabies vaccinations, particularly with those that have a compromised immune status, is much less comprehensive. The purpose of this project is to enhance our current knowledge of feline vaccination states through a surveillance study on the feline rabies antibody titer in Winona County's cat population. Specifically, we seek to explore the relationship between an individual feline's immune status and their active anti-rabies antibody titer. To achieve this, we conducted a bicinchoninic acid (BCA) protein assay to determine the total …

Making Mutations In A Vrk1 Plasmid, Madeline M. Thoemke

Research & Creative Achievement Day

One of the most common types of mutations is point mutations, which change a single amino acid, sometimes by changing a single nucleotide. These mutations can cause the protein to fold incorrectly or change how it interacts with other molecules. This research used biochemistry methods to prepare mutated proteins to simulate their behavior in the body. Mutations in the protein VRK1 were chosen for this project. VRK1 is present in human tissues and influences cellular division and RNA processing.VRK1 mutations P79L, A66G, and R219Ihave been linked to neurological disorders and were chosen for this project. Our procedure used biochemistry techniques …

Investigating Chemotherapeutic Resistance In Glioblastoma Multiforme A, Katrina M. Yaeger

Research & Creative Achievement Day

Glioblastoma (GBM) multiforme A is a highly variable, grade four cancer that affects the glial tissues of the brain and spinal cord. Cancer cells, including GBM, have purine metabolism markers that make them distinguishable for biochemical research, marked through the rate limiting step in the conversion of inosine monophosphate (IMP) to guanosine triphosphate (GTP), catalyzed by inosine monophosphate dehydrogenase (IMPDH). Cell cultures for both 3T3 cells, used to study normal cell cycles, and GBM cells were grown and replicated, until sufficient cells existed to extract the desired proteins. These proteins were then run through a gel electrophoresis apparatus, followed by …

Developing An Enzymatic Assay For Wine Analysis, Taylor M. Pagel

Research & Creative Achievement Day

During malolactic fermentation (MLF), malic acid is fermented into lactic acid by the bacteria Oenococcus oeni. During this process, malic acid is then converted into lactic acid, converting sour flavors in the wine to buttery. Here we present an enzymatic method to determine the malate/lactate ratio of wines during MLF. Fresh juice samples had detectable amounts of malate, while wine samples had mixed results, as expected. MLF was initiated in a freshly fermented pre-MLF sample of St. Pepin wine and a decreasing trend of malate over time was detected, as predicted. This was compared to increasing levels of lactate in …

Late 3d Transition Metal Complexes Of Bis(Diphenylphosphino)Methane Dichalcogenide Ligands, Connor J. Lehner

Research & Creative Achievement Day

Complexes of bis(diphenylphosphino)methane dichalcogenides (dppmE2, E = O, S, Se) have been prepared for Co(II), Ni(II) and Cu(II) by combination with respective nitrate salts. These ligands are relatively unexplored for 1st row transition metals – with no existing reports of metal complexes for dppmSe2. All obtained complexes were paramagnetic precluding characterization by NMR spectroscopy. An array of methods have been employed to ascertain the structural and electronic forms of all obtained complexes as both tetrahedral and octahedral geometries, corresponding to systems with two or three ligands, respectively, are plausible. Additionally, Co(II) complexes, as d7 systems, could be found in either …

Influence Of Proteins And Building Direction On The Corrosion And Tribocorrosion Of Cocrmo Fabricated By Laser Powder Bed Fusion, Masoud Atapour, Thalia E. Standish, Jeffrey D. Henderson, Zheng Wei, Vahid Dehnavi, Yolanda S. Hedberg

Chemistry Publications

Cobalt–chromium–molybdenum (CoCrMo) alloys are common wear-exposed biomedical alloys and are manufactured in multiple ways, increasingly using additive manufacturing processes such as laser powder bed fusion (LPBF). Here, we investigate the effect of proteins and the manufacturing process (wrought vs LPBF) and building orientation (LPBF-XY and XZ) on the corrosion, metal release, tribocorrosion, and surface oxide composition by means of electrochemical, mechanical, microscopic, diffractive, and spectroscopic methods. The study was conducted at pH 7.3 in 5 g/L NaCl and 5 mM 2-(N-morpholino) ethanesulfonic acid (MES) buffer, which was found to be necessary to avoid metal phosphate and …

2023 Rising Stars In Measurement Science, Shelley Minteer

Chemistry Faculty Research & Creative Works

No abstract provided.

Scanning Electrochemical Microscopy Reveals That Model Silicon Anodes Demonstrate Global Solid Electrolyte Interphase Passivation Degradation During Calendar Aging, Josefine D. Mcbrayer, Noah B. Schorr, Mila Nhu Lam, Melissa L. Meyerson, Katharine L. Harrison, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Silicon is a promising next-generation anode to increase energy density over commercial graphite anodes, but calendar life remains problematic. In this work, scanning electrochemical microscopy was used to track the site-specific reactivity of a silicon thin film surface over time to determine if undesirable Faradaic reactions were occurring at the formed solid electrolyte interphase (SEI) during calendar aging in four case scenarios: formation between 1.5 V and 100 mV with subsequent rest starting at (1) 1.5 V and (2) 100 mV and formation between 0.75 V and 100 mV with subsequent rest starting at (3) 0.75 V and (4) 100 …

Molecular Geometry Changes In Some Carbonyls And Aromatic Rings Upon Electronic Excitation: Herzberg-Teller Vibronic Coupling And Unitary Duschinsky Rotation, Maryam Mohammed Al Sakkaf

Thesis/ Dissertation Defenses

The common assumption in probing the dynamical motion of molecules is that the molecular electronic activity depends weakly on vibrational coordinates on electronic excitation. Therefore, electron-vibration interaction, which is known as vibronic coupling (VC), may be ignored. The HerzbergTeller theory of vibronic coupling (HTVC) is a breakdown of the Born-Oppenheimer approximation (BOA) since nuclear and electronic degrees of freedom can no longer be separated. The inclusion of a single quantum of a non-totally symmetric vibrational mode changes the overall symmetry of the state and permits the transition. Often, this assumption may be invalid, especially in carbonyl and aromatic compounds. This …

Synthesis, Characterization And Biologcal Evaluation Of Safranal-Loaded Metalorganic Framework Nanostructures, Alia Musabbeh Alkaabi

Thesis/ Dissertation Defenses

Liver cancer remains a primary worldwide health concern, necessitating the development of innovative and effective treatment options. In this study, we present a biocompatible iron-based metal-organic framework (Fe-MOF) consisting of iron ligands connected by terephthalate linkers loaded with safranal, a natural biomolecule extracted from stigmas of Crocus Sativus flower (also known as saffron), a therapeutic intervention with dual efficiency. This compound not only meets the demand for improved liver cancer therapies but also exhibits antibacterial properties against Escherichia coli and Lactobacillus. The synthesis stage of the study focuses on preparing MIL-88B(Fe) and loading safranal into/onto its structure. The material's composition …

Theoretical And Computational Astrochemistry: A Variational Quantum Monte Carlo (Vqmc) Study Of The Trihydrogen Molecule Cation (H3 + ), Ahmed Saeed Alsaed

Thesis/ Dissertation Defenses

H3 + is the simplest three-center two-electron molecule and it is of much interest in astrochemistry due to its high occurrence in the outer space, high reactivity, and strong acidic properties. In addition, H3 + is involved in many chemical reactions in the interstellar medium (ISM) and its significant ability to absorb energy contributed to the cooling of the universe during its early stages. The main objective of this thesis is to approximate the ground state electronic energy of H3 + by using a simple trial wavefunction consisting of a doubly occupied molecular orbital multiplied by a Jastrow factor. The …

Cpm-8 Europa Unveiled: A Multi-Wavelength Analysis, Trinity A. Ward, Michelle Deady

SC Upstate Research Symposium

This study is an analysis of the compositional structure of Jupiter’s icy moon, Europa, by utilizing multi-wavelength spectroscopy. The objective of this study is to enhance our understanding of Europa’s compositional and potential biological characteristics.

Spectral data was obtained from various space missions and instruments. We are looking at imaging and spectroscopy-focused instruments RALPH, LORRI, LEISA, ALICE, and MVIC which were all part of the New Horizons spacecraft that launched in 2006. The data collected was from the Jupiter fly-by in February-March 2007.

This project sets the tone for the year with the upcoming Europa Clipper mission by NASA, set …

Hgs-3 The Influence Of A Tandem Cycling Program In The Community On Physical And Functional Health, Therapeutic Bonds, And Quality Of Life For Individuals And Care Partners Coping With Parkinson’S Disease, Leila Djerdjour, Jennifer L. Trilk

SC Upstate Research Symposium

Purpose Statement: Several studies have shown that aerobic exercise can have a positive impact on alleviating symptoms experienced by individuals with Parkinson's disease (PD). Despite this evidence, the potential benefits of exercise for both PD patients and their care partners (PD dyad) remain unexplored. This research project investigates the effectiveness, therapeutic collaborations, and physical outcomes of a virtual reality (VR) tandem cycling program specifically designed for PD dyads.

Methods: Following approval from the Prisma Health Institutional Review Board, individuals with PD were identified and screened by clinical neurologists. The pre-testing measures for PD dyads (N=9) included emotional and cognitive status …

Influence Of Nanoparticle Chemical Composition On In Situ Hydrogel Friction, Connor Bovia, Griffin Gleeson, Lauren Buckley, Brianna Couturier, Morgan Platz

23rd Annual A. Paul and Carol C. Schaap Celebration of Undergraduate Research and Creative Activity (2024)

The prevalence of osteoarthritis, alongside the associated pain and limited mobility, has resulted in numerous treatment strategies including the use of nanoparticles as drug-delivery systems in joints. However, the concerted mechanical-chemical effects from joint sliding in the presence of nanoparticle additives are not well understood. This work aims to understand chemically controlled sliding behavior of a soft material like cartilage in the presence of nanoparticles. To mimic cartilage-like features, well-studied polyacrylamide hydrogels were used as a model platform. Focusing on the interactions between nanoparticles that might be used for drug delivery and the hydrogel surfaces, in situ sliding tests were …