Chemistry Commons^™

Multiomics Approach Captures Hepatic Metabolic Network Altered By Chronic Ethanol Administration, Isin Tuna Sakallioglu, Bridget Tripp, Jacy Kubik, Carol A. Casey, Paul G. Thomes, Robert Powers

Chemistry Department: Faculty Publications

Using a multiplatform and multiomics approach, we identified metabolites, lipids, proteins, and metabolic pathways that were altered in the liver after chronic ethanol administration. A functional enrichment analysis of the multiomics dataset revealed that rats treated with ethanol experienced an increase in hepatic fatty acyl content, which is consistent with an initial development of steatosis. The nuclear magnetic resonance spectroscopy (NMR) and liquid chromatography–mass spectrometry (LC-MS) metabolomics data revealed that the chronic ethanol exposure selectively modified toxic substances such as an increase in glucuronidation tyramine and benzoyl; and a depletion in cholesterol-conjugated glucuronides. Similarly, the lipidomics results revealed that ethanol …

Late-Stage Functionalization Through Click Chemistry Provides Glut5-Targeting Glycoconjugate As A Potential Pet Imaging Probe, Adelina Oronova, Marina Tanasova

Michigan Tech Publications

The targeting of facilitative sugar transporters (GLUTs) has been utilized in the development of tools for diagnostics and therapy. The interest in this area is promoted by the phenomenon of alterations in cellular metabolic processes that are linked to multitudes of metabolic disorders and diseases. However, nonspecific targeting (e.g., glucose-transporting GLUTs) leads to a lack of disease detection efficiency. Among GLUTs, GLUT5 stands out as a prominent target for developing specific molecular tools due to its association with metabolic diseases, including cancer. This work reports a non-radiolabeled fluoride (19F) coumarin-based glycoconjugate of 2,5-anhydro-D-mannitol as a potential PET imaging probe that …

Preparation Of Methanediamine (Ch2(Nh2)2)—A Precursor To Nucleobases In The Interstellar Medium, Joshua H. Marks, Jia Wang, Ryan C. Fortenberry, Ralf I. Kaiser

Faculty and Student Publications

Although methanediamine (CH2(NH2)2) has historically been the subject of theoretical scrutiny, it has never been isolated to date. Here, we report the preparation of methanediamine (CH2(NH2)2)—the simplest diamine. Low-temperature interstellar analog ices composed of ammonia and methylamine were exposed to energetic electrons which act as proxies for secondary electrons produced in the track of galactic cosmic rays. These experimental conditions, which simulate the conditions within cold molecular clouds, . result in radical formation and initiate aminomethyl (ĊH2NH2) and amino (NH2) radical chemistry. Exploiting tunable photoionization reflectron time-of-flight mass spectrometry (PI-ReToF-MS) to make isomer-specific assignments, methanediamine was identified in the gas …

Compatibility Of Crude Oil Blends─Processing Issues Related To Asphaltene Precipitation, Methods Of Instability Prediction─A Review, Krzysztof Bambinek, Andrzej Przyjazny, Grzegorz Boczkaj

Natural Sciences Publications

Processing crude oil of variable composition, especially due to the need to process crude oil blends obtained from various sources, presents a tremendous process challenge. This is mainly due to the destabilization of the colloidal system manifested mostly by the precipitation of the asphaltene fraction. The precipitation of asphaltenes from crude oil is a serious problem during extraction, transport, and processing. In the latter case, engineers and scientists have spent a lot of time determining what mechanisms are conducive to the occurrence of this phenomenon. On the one hand, there was a scientific curiosity about the principles of the nanoworld …

Arginine Methylation Of The Pgc-1Α C‑Terminus Is Temperature- Dependent, Meryl Mendoz, Mariel Mendoza, Tiffany Lubrino, Sidney Briski, Immaculeta Osuji, Janielle Cuala, Brendan Ly, Ivan Ocegueda, Harvey Peralta, Benjamin A. Garcia, Cecilia Zurita-Lopez

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

We set out to determine whether the C-terminus (amino acids 481–798) of peroxisome proliferator-activated receptor gamma coactivator-1 alpha (PGC-1α, UniProt Q9UBK2), a regulatory metabolic protein involved in mitochondrial biogenesis, and respiration, is an arginine methyltransferase substrate. Arginine methylation by protein arginine methyltransferases (PRMTs) alters protein function and thus contributes to various cellular processes. In addition to confirming methylation of the C-terminus by PRMT1 as described in the literature, we have identified methylation by another member of the PRMT family, PRMT7. We performed in vitro methylation reactions using recombinant mammalian PRMT7 and PRMT1 at 37, 30, 21, 18, and 4 °C. …

Possible Overestimation Of Nitrogen Dioxide Outgassing During The Beirut 2020 Explosion, Ashraf Farahat, Nayla El-Kork, Ramesh P. Singh, Feng Jing

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

On 4 August 2020, a strong explosion occurred near the Beirut seaport, Lebanon and killed more than 200 people and damaged numerous buildings in the vicinity. As Amonium Nitrate (AN) caused the explosion, many studies claimed the release of large amounts of NO₂ in the atmosphere may have resulted in a health hazard in Beirut and the vicinity. In order to reasonably evaluate the significance of NO₂ amounts released in the atmosphere, it is important to investigate the spatio-temporal distribution of NO₂ during and after the blast and compare it to the average day-to-day background emissions from …

Chemical Elements, Flavor Chemicals, And Nicotine In Unused And Used Electronic Cigarettes Aged 5–10 Years And Effects Of Ph, Monique Williams, Wentai Luo, Kevin J. Mcwhirter, Omeka Ikegbu, Prue Talbot

Chemistry Faculty Publications and Presentations

The concentrations of elements/metals, nicotine, flavor chemicals and acids were compared in the e-liquids of unused and used first-generation electronic cigarettes (ECs) that were stored for 5–10 years. Metal analysis was performed using inductively coupled plasma optical emission spectroscopy; nicotine and flavor chemical analyses were performed using gas chromatography/mass spectroscopy. Of the 22 elements analyzed, 10 (aluminum, chromium, copper, iron, lead, nickel, selenium, silicon, tin, zinc) were often found in the e-liquids. Five elements had the highest average concentrations: copper (1161.6 mg/L), zinc (295.8 mg/L), tin (287.6 mg/L), nickel (71.1 mg/L), and lead (50.3 mg/L). Nicotine concentrations were always lower …

Uv-Light-Tunable P-/N-Type Chemiresistive Gas Sensors Based On Quasi-1d Tis3 Nanoribbons: Detection Of Isopropanol At Ppm Concentrations, Victor V. Sysoev, Andrey V. Lashkov, Alexey Lipatov, Ilya A. Plugin, Michael Bruns, Dirk Fuchs, Alexey S. Varezhnikov, Mustahsin Adib, Martin Sommer, Alexander Sinitskii

Chemistry Department: Faculty Publications

The growing demand of society for gas sensors for energy-efficient environmental sensing stimulates studies of new electronic materials. Here, we investigated quasi-one-dimensional titanium trisulfide (TiS₃) crystals for possible applications in chemiresistors and on-chip multisensor arrays. TiS₃ nanoribbons were placed as a mat over a multielectrode chip to form an array of chemiresistive gas sensors. These sensors were exposed to isopropanol as a model analyte, which was mixed with air at low concentrations of 1–100 ppm that are below the Occupational Safety and Health Administration (OSHA) permissible exposure limit. The tests were performed at room temperature (RT), as …

Guanidinium–Amino Acid Hydrogen-Bonding Interactions In Protein Crystal Structures: Implications For Guanidinium-Induced Protein Denaturation, Indu Negi, Raman Jangra, Amit Gharu, John F. Trant, Purshotam Sharma

Chemistry and Biochemistry Publications

In the present work, 86 available high resolution X-ray structures of proteins that contain one or more guanidinium ions (Gdm+) are analyzed for the distribution and nature of noncovalent interactions between Gdm+ and amino-acid residues. A total of 1044 hydrogen-bonding interactions were identified, of which 1039 are N–H⋯O, and five are N–H⋯N. Acidic amino acids are more likely to interact with Gdm+ (46% of interactions, 26% Asp and 20% Glu), followed by Pro (19% of interactions). DFT calculations on the identified Gdm+–amino acid hydrogen-bonded pairs reveal that although Gdm+ interacts primarily with the backbone amides of nonpolar amino acids, Gdm+ …

Enhanced Neurologic Concept Recognition Using A Named Entity Recognition Model Based On Transformers, Sima Azizi, Daniel B. Hier, Donald C. Wunsch

Chemistry Faculty Research & Creative Works

Although Deep Learning Has Been Applied to the Recognition of Diseases and Drugs in Electronic Health Records and the Biomedical Literature, Relatively Little Study Has Been Devoted to the Utility of Deep Learning for the Recognition of Signs and Symptoms. the Recognition of Signs and Symptoms is Critical to the Success of Deep Phenotyping and Precision Medicine. We Have Developed a Named Entity Recognition Model that Uses Deep Learning to Identify Text Spans Containing Neurological Signs and Symptoms and Then Maps These Text Spans to the Clinical Concepts of a Neuro-Ontology. We Compared a Model based on Convolutional Neural Networks …

The Spectral Features And Detectability Of Small, Cyclic Silicon Carbide Clusters, Christopher M. Sehring, C. Zachary Palmer, Brent R. Westbrook, Ryan C. Fortenberry

Faculty and Student Publications

Rovibrational spectral data for several tetra-atomic silicon carbide clusters (TASCCs) are computed in this work using a CCSD(T)-F12b/cc-pCVTZ-F12 quartic force field. Accurate theoretical spectroscopic data may facilitate the observation of TASCCs in the interstellar medium which may lead to a more complete understanding of how the smallest silicon carbide (SiC) solids are formed. Such processes are essential for understanding SiC dust grain formation. Due to SiC dust prevalence in the interstellar medium, this may also shed light on subsequent planetary formation. Rhomboidal Si2C2 is shown here to have a notably intense (247 km mol−1) anharmonic vibrational frequency at 988.1 cm−1 …

Probing Conformational Landscapes And Mechanisms Of Allosteric Communication In The Functional States Of The Abl Kinase Domain Using Multiscale Simulations And Network-Based Mutational Profiling Of Allosteric Residue Potentials, Keerthi Krishnan, Hao Tian, Peng Tao, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

In the current study, multiscale simulation approaches and dynamic network methods are employed to examine the dynamic and energetic details of conformational landscapes and allosteric interactions in the ABL kinase domain that determine the kinase functions. Using a plethora of synergistic computational approaches, we elucidate how conformational transitions between the active and inactive ABL states can employ allosteric regulatory switches to modulate intramolecular communication networks between the ATP site, the substrate binding region, and the allosteric binding pocket. A perturbation-based network approach that implements mutational profiling of allosteric residue propensities and communications in the ABL states is proposed. Consistent with …

Wrack Lines Volume 22, Number 2, Fall-Winter 2022-2023, Nancy C. Balcom, Juliana Barrett, Judy Benson, Ben Crnic, Sto Len

Wrack Lines

With the theme, "Looking Ahead: People and Projects Shaping the Future," the Fall-Winter 2022-2023 leads with the first in what will be a series of articles about offshore wind development impacting Connecticut. That is followed by the inspiring story of how a dying forest was replanted for climate resilience. Next, a profile of longtime marine educator Tim Visel tells about his lasting impact on Connecticut schools and students. Lastly, the complex challenge of dealing with Contaminants of Emerging Concern is examined, with descriptions of how Sea Grant is involved and the particularly troublesome group of substances called PFAS.

A Human Oral Fluid Assay For D- And L- Isomer Detection Of Amphetamine And Methamphetamine Using Liquid-Liquid Extraction, Brian Robbins, Rob E. Carpenter, Mary Long, Jacob Perry

Human Resource Development Faculty Publications and Presentations

Medical providers are increasingly confronted with clinical decision-making that involves (meth)amphetamines. And clinical laboratories need a sensitive, efficient assay for routine assessment of D- and L-isomers to determine the probable source of these potentially illicit analytes. This paper presents a validated method of D- and L-isomer detection in human oral fluid from an extract used for determination of a large oral fluid assay (63 analytes) on an older AB SCIEX 4000 instrument. Taken from the positive extract, D- and L-analytes were added. The method for extraction included addition of internal standard and a 2-step …

Designing Single Molecule Diode, Tinsae Alem

Longwood Senior Theses

The field of single molecule electronics is based on using single molecule devices to control current in electronic circuits. One area of interest is to reproduce the functionality of traditional components such as wires, switches, and diodes using single molecule junctions. We used computational chemistry to design diodes to investigate what molecular features affect their performance including using different donors, acceptors, and connectors. A comparison of the diode's performance was made by comparing the rectification ratio. About 50 diodes were designed and tested, with rectification ratios ranging from 1.0 to 5.8. The results indicate that multiple factors have a significant …

Veratrum Parviflorum Poisoning: Identification Of Steroidal Alkaloids In Patient Blood And Breast Milk, Jared T. Seale, Xinzhu Pu, Owen M. Mcdougal

Chemistry and Biochemistry Faculty Publications and Presentations

Introduction

The Veratrum genus is composed of plants containing a diverse set of steroidal alkaloids. Veratrum plant material has been utilized for centuries as herbal medicines, however the alkaloids have such a low therapeutic index that they are not used in modern medicine. Here we report an incident of inadvertent ingestion of V. parviflorum by hikers in Georgia that allowed detection, and in several instances identification of alkaloids from the plant, and correlated their presence within patient blood and breast milk specimens.

Case history

Eight patients, three male and five female, presented in the spring of 2020 and 2021 with …

Water-Soluble Saponins Accumulate In Drought-Stressed Switchgrass And May Inhibit Yeast Growth During Bioethanol Production, Sarvada Hemant Chipkar, Katherine Smith, Elizabeth M. Whelan, Derek J. Debrauske, Annie Jen, Katherine A. Overmyer, Andrea Senyk, Larkin Hooker-Moericke, Marissa Gallmeyer, Joshua J. Coon, A. Daniel Jones, Trey K. Sato, Rebecca G. Ong

Michigan Tech Publications

Background: Developing economically viable pathways to produce renewable energy has become an important research theme in recent years. Lignocellulosic biomass is a promising feedstock that can be converted into second-generation biofuels and bioproducts. Global warming has adversely affected climate change causing many environmental changes that have impacted earth surface temperature and rainfall patterns. Recent research has shown that environmental growth conditions altered the composition of drought-stressed switchgrass and directly influenced the extent of biomass conversion to fuels by completely inhibiting yeast growth during fermentation. Our goal in this project was to find a way to overcome the microbial inhibition and …

Experimental Identification Of Aminomethanol (Nh2ch2oh)—The Key Intermediate In The Strecker Synthesis, Santosh K. Singh, Cheng Zhu, Jesse La Jeunesse, Ryan C. Fortenberry, Ralf I. Kaiser

Faculty and Student Publications

The Strecker Synthesis of (a)chiral α-amino acids from simple organic compounds, such as ammonia (NH3), aldehydes (RCHO), and hydrogen cyanide (HCN) has been recognized as a viable route to amino acids on primordial earth. However, preparation and isolation of the simplest hemiaminal intermediate – the aminomethanol (NH2CH2OH)– formed in the Strecker Synthesis to even the simplest amino acid glycine (H2NCH2COOH) has been elusive. Here, we report the identification of aminomethanol prepared in low-temperature methylamine (CH3NH2) – oxygen (O2) ices upon exposure to energetic electrons. Isomer-selective photoionization time-of-flight mass spectrometry (PI-ReTOF-MS) facilitated the gas phase detection of aminomethanol during the temperature …

Carbon Cycling And Critical Zone Dynamics In An Urbanized Karst Groundwater System, Amy Hourigan

Masters Theses & Specialist Projects

Increasing atmospheric CO₂ concentrations are correlated to rising global temperatures. Investigating the cumulative global carbon cycling processes is important to understand and quantify the global carbon cycle. By investigating basic geochemical parameters, EpCO₂, DIC, and δ¹³C_DIC, at four sites along Lost River Cave (LRC), in Bowling Green, Kentucky, concentrations, fluxes and sources of C dissolved in groundwater were determined. Urban karst groundwater systems, compared to more natural karst landscapes, typically exhibit widespread impervious, heat-absorbing surfaces, urban heat island effects, and increased anthropogenic groundwater inputs and localized CO₂ emissions. Carbonate hydrogeochemical …

Chromophoric Dissolved Organic Matter And Dissolved Organic Carbon In Lakes Across An Elevational Gradient From The Mountains To The Sea, Kyle Juetten, Angela L. Strecker, Aaron Harrison, Zachary Landram, Warren J. De Bruyn, Catherine D. Clark

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Dissolved organic matter (DOM) in lakes across elevation gradients is a complex function of topography, climate, vegetation coverage, land use, and lake properties. To examine sources and processing of DOM from sea level to mountain lakes (3–1,574 m), we measured dissolved organic carbon (DOC) concentrations and chromophoric dissolved organic matter (CDOM) optical properties, lake characteristics, and water quality parameters in 62 freshwater lakes in the Pacific Northwest, USA. Higher elevation lakes had lower DOC concentrations and absorbance. These lakes had higher forest cover and minimal wetlands in their watershed, in addition to low nutrients, water temperatures, and chlorophyll a in …

Rapid Detection Of Recurrent Non-Muscle Invasive Bladder Cancer In Urine Using Atr-Ftir Technology, Abdullah I. El-Falouji, Dalia M. Sabri, Naira M. Lofti, Doaa M. Medany, Samar A. Mohamed, Mai Alaa-Eldin, Amr Mounir Selim, Asmaa A. El Leithy, Haitham F. Kalil, Ahmed El-Tobgy, Ahmed Mohamed

Chemistry Faculty Publications

Non-muscle Invasive Bladder Cancer (NMIBC) accounts for 80% of all bladder cancers. Although it is mostly low-grade tumors, its high recurrence rate necessitates three-times-monthly follow-ups and cystoscopy examinations to detect and prevent its progression. A rapid liquid biopsy-based assay is needed to improve detection and reduce complications from invasive cystoscopy. Here, we present a rapid spectroscopic method to detect the recurrence of NMIBC in urine. Urine samples from previously-diagnosed NMIBC patients (n = 62) were collected during their follow-up visits before cystoscopy examination. Cystoscopy results were recorded (41 cancer-free and 21 recurrence) and attenuated total refraction Fourier transform infrared (ATR-FTIR) …

A First-Tier Framework For Assessing Toxicological Risk From Vaporized Cannabis Concentrates, Shawna Vreeke, David M. Faulkner, Robert Strongin, Echoleah Rufer

Chemistry Faculty Publications and Presentations

Vaporization is an increasingly prevalent means to consume cannabis, but there is little guidance for manufacturers or regulators to evaluate additive safety. This paper presents a first-tier framework for regulators and cannabis manufacturers without significant toxicological expertise to conduct risk assessments and prioritize additives in cannabis concentrates for acceptance, elimination, or further evaluation. Cannabinoids and contaminants (e.g., solvents, pesticides, etc.) are excluded from this framework because of the complexity involved in their assessment; theirs would not be a first-tier toxicological assessment. Further, several U.S. state regulators have provided guidance for major cannabinoids and contaminants. Toxicological risk assessment of cannabis concentrate …

A Nanodiamond Chemotherapeutic Folate Receptor-Targeting Prodrug With Triggerable Drug Release, Jiangtao Wu, Xiangbin Du, Dongmei Zhang, Jicheng Cui, Xiaoxia Zhang, Xine Duan, John F. Trant, Yingqi Li

Chemistry and Biochemistry Publications

No abstract provided.

It’S Time To Change Our Documentation Philosophy: Writing Better Neurology Notes Without The Burnout, Jorge M. Rodríguez-Fernández, Jeffrey A. Loeb, Daniel B. Hier

Chemistry Faculty Research & Creative Works

Succinct Clinical Documentation is Vital to Effective Twenty-First-Century Healthcare. Recent Changes in Outpatient and Inpatient Evaluation and Management (E/M) Guidelines Have Allowed Neurology Practices to Make Changes that Reduce the Documentation Burden and Enhance Clinical Note Usability. Despite Favorable Changes in E/M Guidelines, Some Neurology Practices Have Not Moved Quickly to Change their Documentation Philosophy. We Argue in Favor of Changes in the Design, Structure, and Implementation of Clinical Notes that Make Them Shorter Yet Still Information-Rich. a Move from Physician-Centric to Team Documentation Can Reduce Work for Physicians. Changing the Documentation Philosophy from "Bigger is Better" to "Short But …

Enlarging The Stokes Shift By Weakening The Π-Conjugation Of Cyanines For High Signal-To-Noise Ratiometric Imaging, Yongkang Yue, Tingting Zhao, Zhou Xu, Weijie Chi, Xiaojun Chai, Jiahong Ai, Jiawei Zhang, Fangjun Huo, Robert M. Strongin, Caixia Yin

Chemistry Faculty Publications and Presentations

The signal-to-noise ratio (SNR) is one of the key features of a fluorescent probe and one that often defines its potential utility for in vivo labeling and analyte detection applications. Here, it is reported that introducing a pyridine group into traditional cyanine-7 dyes in an asymmetric manner provides a series of tunable NIR fluorescent dyes (Cy-Mu-7) characterized by enhanced Stokes shifts (≈230 nm) compared to the parent cyanine 7 dye (nm). The observed Stokes shift increase is ascribed to symmetry breaking of the Cy-Mu-7 core and a reduction in the extent of conjugation. The fluorescence signals of the Cy-Mu-7 dyes …

Velocity Map Images Of Desorbing Oxygen From Sub-Surface States Of Rh(111), Arved C. Dorst, Friedrich Güthoff, Daniel Schauermann, Alec M. Wodtke, Daniel Killelea, Tim Schäfer

Chemistry: Faculty Publications and Other Works

We combine velocity map imaging (VMI) with temperature-programmed desorption (TPD) experiments to record the angular-resolved velocity distributions of recombinatively-desorbing oxygen from Rh(111). We assign the velocity distributions to desorption from specific surface and sub-surface states by matching the recorded distributions to the desorption temperature. These results provide insight into the recombinative desorption mechanisms and the availability of oxygen for surface-catalyzed reactions.

Investigating Small-Group Cognitive Engagement In General Chemistry Learning Activities Using Qualitative Content Analysis And The Icap Framework, Safaa Y. El-Mansy, Jack Barbera, Alissa J. Hartig

Chemistry Faculty Publications and Presentations

The level of students’ engagement during active learning activities conducted in small groups is important to understanding the effectiveness of these activities. The Interactive–Constructive–Active–Passive (ICAP) framework is a way to determine the cognitive engagement of these groups by analyzing the conversations that occur while student groups work on an activity. This study used qualitative content analysis and ICAP to investigate cognitive engagement during group activities in a General Chemistry course at the question level, a finer grain size than previously studied. The analysis determined the expected engagement based on question design and the observed engagement based on group conversations. Comparisons …

Technical Note: On Uncertainties In Plant Water Isotopic Composition Following Extraction By Cryogenic Vacuum Distillation, Haoyu Diao, Philipp Schuler, Gregory R. Goldsmith, Rolf T. W. Siegwolf, Matthias Saurer, Marco M. Lehmann

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Recent studies have challenged the interpretation of plant water isotopes obtained through cryogenic vacuum distillation (CVD) based on observations of a large 2H fractionation. These studies have hypothesized the existence of an H-atom exchange between water and organic tissue during CVD extraction with the magnitude of H exchange related to relative water content of the sample; however, clear evidence is lacking. Here, we systematically tested the uncertainties in the isotopic composition of CVD-extracted water by conducting a series of incubation and rehydration experiments using isotopically depleted water, water at natural isotope abundance, woody materials with exchangeable H, and organic materials …

Helium Nanodroplets As An Efficient Tool To Investigate Hydrogen Attachment To Alkali Cations, Siegfried Kollotzek, José Campos-Martínez, Massimiliano Bartolomei, Fernando Pirani, Lukas Tiefenthaler, Marta I. Hernández, Teresa Lázaro, Eva Zunzunegui-Bru, Tomás González-Lezana, José Bretón, Javier Hernández-Rojas, Olof E. Echt, Paul Scheier

Faculty Publications

We report a novel method to reversibly attach and detach hydrogen molecules to positively charged sodium clusters formed inside a helium nanodroplet host matrix. It is based on the controlled production of multiply charged helium droplets which, after picking up sodium atoms and exposure to H₂ vapor, lead to the formation of Na_m⁺(H₂)_n clusters, whose population was accurately measured using a time-of-flight mass spectrometer. The mass spectra reveal particularly favorable Na⁺(H₂)_n and Na₂⁺(H₂)_n clusters for specific “magic” numbers of attached hydrogen molecules. …

Theoretical Spectra And Energetics For C-C3hc2h, L-C5h2, And Bipyramidal D3h C5h2, Alexandria G. Watrous, Brent R. Westbrook, Ryan C. Fortenberry

Faculty and Student Publications

The recent astronomical detection of c-C3HC2H and l-C5H2 has led to increased interest in C5H2 isomers and their relative stability. The present work provides the first complete list of anharmonic vibrational spectral data with infrared intensities for three such isomers as well as including the first set of rotational data for the bipyramidal C5H2 isomer allowing for these molecules to serve as potential tracers of interstellar carbon. All three isomers have fundamental vibrational frequencies with at least one notably intense fundamental frequency. The l-C5H2 isomer has, by far, the highest intensities out of the three isomers at 2076.3 cm−1 (738 …