Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- Quantum chemistry (4)
- Astrochemistry (3)
- Coupled cluster theory (3)
- Computational spectroscopy (2)
- Vibrational spectroscopy (2)
-
- 16S rRNA (1)
- Alternative fuels (1)
- Anharmonic frequencies (1)
- Anions (1)
- Astrochemical complexity (1)
- Bivalve (1)
- Bond dissociation energies (1)
- COM formation (1)
- COVID-19 (1)
- Cannabinoids (1)
- Chemical profiles (1)
- Coronavirus (1)
- DFT (1)
- Diffuse interstellar bands (1)
- Dipole bound states (1)
- Duckweed (1)
- E-hook (1)
- Electronically excited states (1)
- Freshwater (1)
- GC-FID (1)
- Gas chromatography (1)
- Geochemistry (1)
- Geographical prediction (1)
- Glycosaminoglycan (1)
- HCA Clustering (1)
Articles 1 - 13 of 13
Full-Text Articles in Chemistry
Anharmonic Vibrational Frequencies Of Water Borane And Associated Molecules, Brent R. Westbrook, Ryan C. Fortenberry
Anharmonic Vibrational Frequencies Of Water Borane And Associated Molecules, Brent R. Westbrook, Ryan C. Fortenberry
Faculty and Student Publications
Water borane (BH3 OH2 ) and borinic acid (BH2 OH) have been proposed as intermediates along the pathway of hydrogen generation from simple reactants: water and borane. However, the vibrational spectra for neither water borane nor borinic acid has been investigaged experimen-tally due to the difficulty of isolating them in the gas phase, making accurate quantum chemical predictions for such properties the most viable means of their determination. This work presents theoretical predictions of the full rotational and fundamental vibrational spectra of these two poten-tially application-rich molecules using quartic force fields at the CCSD(T)-F12b/cc-pCVTZ-F12 level with additional corrections included for …
Are Rural And Small Community Aerated Wastewater Stabilization Ponds A Neglected Source Of Microplastic Pollution?, Zhiqiang Gao, James V. Cizdziel, Kendall Wontor, Haitao Lu
Are Rural And Small Community Aerated Wastewater Stabilization Ponds A Neglected Source Of Microplastic Pollution?, Zhiqiang Gao, James V. Cizdziel, Kendall Wontor, Haitao Lu
Faculty and Student Publications
Wastewater treatment systems collect and treat sewage that includes microplastics (MPs). However, we are not aware of any studies on the occurrence and distribution of MPs in wastewater stabilization ponds (WSPs), which serve small communities worldwide. Here, we characterized MPs (~45 µm–5 mm) in an aerated WSP serving ~500 houses and an adjacent lake. Putative MPs were most abundant in duckweed (Lemna minor) and sludge (75 ± 22 and 12.8 ± 3.1 particles/g, respectively: ±1 standard deviation (SD), n = 6, dry weight). In the water, average concentrations (particles/L ± 1 SD, n = 6) were highest in the pond …
Further Astrochemical Insights From Bond Strengths Of Small Molecules Containing Atoms From The First Three Rows Of The Periodic Table, Edmund S. Doerksen, Ryan C. Fortenberry
Further Astrochemical Insights From Bond Strengths Of Small Molecules Containing Atoms From The First Three Rows Of The Periodic Table, Edmund S. Doerksen, Ryan C. Fortenberry
Faculty and Student Publications
The atoms contributing to the strongest “single bonds” on the periodic table do not continue to produce the strongest “double bonds” or “triple bonds.” In fact, the opposite appears to be the case. This quantum chemical examination of nominal X = Y and X ≡ Y bonds in model molecules of atoms from the first three rows of the periodic table shows that the strongest “double bond” is in formaldehyde once the astrophysically-depleted Be and B atoms are removed from consideration. The strongest “triple bond” is a close match between acetylene and N2. However, these results indicate that astrophysical regions …
Swir Emissive Rosindolizine Dyes With Nanoencapsulation In Water Soluble Dendrimers, Satadru Chatterjee, William E. Meador, Cameron Smith, Indika Chandrasiri, Mohammad Farid Zia, Jay Nguyen, Austin Dorris, Alex Flynt, Davita L. Watkins, Nathan I. Hammer, Jared H. Delcamp
Swir Emissive Rosindolizine Dyes With Nanoencapsulation In Water Soluble Dendrimers, Satadru Chatterjee, William E. Meador, Cameron Smith, Indika Chandrasiri, Mohammad Farid Zia, Jay Nguyen, Austin Dorris, Alex Flynt, Davita L. Watkins, Nathan I. Hammer, Jared H. Delcamp
Faculty and Student Publications
Shortwave infrared (SWIR) emission has great potential for deep-tissuein vivobiological imaging with high resolution. In this article, the synthesis and characterization of two new xanthene-based RosIndolizine dyes codedPhRosIndz andtolRosIndz is presented. The dyes are characterizedviafemtosecond transient absorption spectroscopy as well as steady-state absorption and emission spectroscopies. The emission of these dyes is shown in the SWIR region with peak emission at 1097 nm.TolRosIndz was encapsulated with an amphiphilic linear dendritic block co-polymer (LDBC) coded 10-PhPCL-G3 with high uptake yield. Further, cellular toxicity was examinedin vitrousing HEK (human embryonic kidney) cells where a >90% cell viability was observed at practical concentrations …
Tracking The Amide I And Αcoo− Terminal Ν(C=O) Raman Bands In A Family Of L-Glutamic Acid-Containing Peptide Fragments: A Raman And Dft Study, Ashley E. Williams, Nathan I. Hammer, Ryan C. Fortenberry, Dana N. Reinemann
Tracking The Amide I And Αcoo− Terminal Ν(C=O) Raman Bands In A Family Of L-Glutamic Acid-Containing Peptide Fragments: A Raman And Dft Study, Ashley E. Williams, Nathan I. Hammer, Ryan C. Fortenberry, Dana N. Reinemann
Faculty and Student Publications
The E-hook of β-tubulin plays instrumental roles in cytoskeletal regulation and function. The last six C-terminal residues of the βII isotype, a peptide of amino acid sequence EGEDEA, extend from the microtubule surface and have eluded characterization with classic X-ray crystallographic techniques. The band position of the characteristic amide I vibration of small peptide fragments is heavily dependent on the length of the peptide chain, the extent of intramolecular hydrogen bonding, and the overall polarity of the fragment. The dependence of the E residue’s amide I ν(C=O) and the αCOO− terminal ν(C=O) bands on the neighboring side chain, the length …
Linear Discriminant Analysis Based On Gas Chromatographic Measurements For Geographical Prediction Of Usa Medical Domestic Cannabis, Ramia Z. Al Bakain, Yahya S. Al-Degs, James V. Cizdziel, Mahmoud A. Elsohly
Linear Discriminant Analysis Based On Gas Chromatographic Measurements For Geographical Prediction Of Usa Medical Domestic Cannabis, Ramia Z. Al Bakain, Yahya S. Al-Degs, James V. Cizdziel, Mahmoud A. Elsohly
Faculty and Student Publications
Fifty four domestically produced cannabis samples obtained from different USA states were quantitatively assayed by GC-FID to detect 22 active components: 15 terpenoids and 7 cannabinoids. The profiles of the selected compounds were used as inputs for samples grouping to their geographical origins and for building a geographical prediction model using Linear Discriminant Analysis. The proposed sample extraction and chromatographic separation was satisfactory to select 22 active ingredients with a wide analytical range between 5.0 and 1,000 μg/mL. Analysis of GC-profiles by Principle Component Analysis retained three significant variables for grouping job (Δ9-THC, CBN, and CBC) and the modest discrimination …
Anodic Dissolution Of Copper In The Acidic And Basic Aluminum Chloride 1-Ethyl-3-Methylimidazolium Chloride Ionic Liquid, Lorlyn Reidy, Chen Wang, Charles L. Hussey
Anodic Dissolution Of Copper In The Acidic And Basic Aluminum Chloride 1-Ethyl-3-Methylimidazolium Chloride Ionic Liquid, Lorlyn Reidy, Chen Wang, Charles L. Hussey
Faculty and Student Publications
The anodic dissolution of copper was investigated at a copper RDE in the Lewis acidic and basic composition regions of the room-temperature AlCl3-EtMeImCl ionic liquid (IL) to assess the utility of chloroaluminate liquids as solvents for the electrochemical machining and electropolishing of copper. In the Lewis acidic IL (60 mol % AlCl3), the dissolution of Cu0 proceeds under mixed kinetic-mass transport control with an exchange current density of 7.00 mA cm-2 at 306 K and an apparent activation free energy of 19.7 kJ mol-1. A formal potential of 0.843 V was obtained for the Cu+/Cu0 reaction from potentiometric measurements. In …
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
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 …
Electronically Excited States Of Closed-Shell, Cyano-Functionalized Polycyclic Aromatic Hydrocarbon Anions, Taylor J. Santaloci, Ryan C. Fortenberry
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 …
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
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 …
Gut Microbiomes Of Freshwater Mussels (Unionidae) Are Taxonomically And Phylogenetically Variable Across Years But Remain Functionally Stable, Mark Mccauley, Marlène Chiarello, Carla L. Atkinson, Colin R. Jackson
Gut Microbiomes Of Freshwater Mussels (Unionidae) Are Taxonomically And Phylogenetically Variable Across Years But Remain Functionally Stable, Mark Mccauley, Marlène Chiarello, Carla L. Atkinson, Colin R. Jackson
Faculty and Student Publications
Freshwater mussels perform essential ecosystem functions, yet we have no information on how their microbiomes fluctuate over time. In this study, we examined temporal variation in the microbiome of six mussel species (Lampsilis ornata, Obovaria unicolor, Elliptio arca, Fusconaia cerina, Cyclonaias asperata, and Tritogonia verrucosa) sampled from the same river in 2016 and 2019. We examined the taxonomic, phylogenetic, and inferred functional (from 16S rRNA sequences) facets of their microbiome diversity. Significant differences between the two years were identified in five of the six species sampled. However, not all species that exhibited a temporally variable microbiome were functionally distinct across …
Effective Inhibition Of Sars-Cov-2 Entry By Heparin And Enoxaparin Derivatives, Ritesh Tandon, Joshua S. Sharp, Fuming Zhang, Vitor H. Pomin, Nicole M. Ashpole, Dipanwita Mitra, Martin G. Mccandless, Weihua Jin, Hao Liu, Poonam Sharma, Robert J. Linhardt
Effective Inhibition Of Sars-Cov-2 Entry By Heparin And Enoxaparin Derivatives, Ritesh Tandon, Joshua S. Sharp, Fuming Zhang, Vitor H. Pomin, Nicole M. Ashpole, Dipanwita Mitra, Martin G. Mccandless, Weihua Jin, Hao Liu, Poonam Sharma, Robert J. Linhardt
Faculty and Student Publications
Severe acute respiratory syndrome-related coronavirus 2 (SARS-CoV-2) has caused a pandemic of historic proportions and continues to spread globally, with enormous consequences to human health. Currently there is no vaccine, effective therapeutic, or prophylactic. As with other betacoronaviruses, attachment and entry of SARS-CoV-2 are mediated by the spike glycoprotein (SGP). In addition to its well-documented interaction with its receptor, human angiotensin-converting enzyme 2 (hACE2), SGP has been found to bind to glycosaminoglycans like heparan sulfate, which is found on the surface of virtually all mammalian cells. Here, we pseudotyped SARS-CoV-2 SGP on a third-generation lentiviral (pLV) vector and tested the …
Anharmonic Vibrational Frequencies And Spectroscopic Constants For The Detection Of Ethynol In Space, Jax D. Dallas, Brent R. Westbrook, Ryan C. Fortenberry
Anharmonic Vibrational Frequencies And Spectroscopic Constants For The Detection Of Ethynol In Space, Jax D. Dallas, Brent R. Westbrook, Ryan C. Fortenberry
Faculty and Student Publications
The ethynol (HCCOH) molecule has recently been shown to be present in simulated astrochemical ices possibly linking it to molecular building blocks for interstellar complex organic molecules like amino acids. The proposed reaction mechanism suggests the simultaneous formation of both ketene and ethynol from mixed carbon monoxide/water ice in simulated interstellar conditions. Rigorous anharmonic spectral data within both the IR and microwave regions are needed for possible detection of ethynol in the interstellar medium. This study provides the first such data for this molecule from high-level quantum chemical computations where experiment is currently lacking. Ethynol has a (Formula presented.) comparable …