Physical Sciences and Mathematics Commons^™

Microwave Spectra And Structure Of The Cyclopropanecarboxylic Acid-Formic Acid Dimer, Aaron M. Pejlovas, Wei Lin, Stephen G. Kukolich

Chemistry Faculty Publications and Presentations

The rotational spectrum of the cyclopropanecarboxylic acid-formic acid doubly hydrogen bonded dimer has been measured in the 4-11 GHz region using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. Rotational transitions were measured for the parent, four unique singly substituted ¹³C isotopologues, and a singly deuterated isotopologue. Splittings due to a possible concerted double proton tunneling motion were not observed. Rotational constants (A, B, and C) and centrifugal distortion constants (DJ and DJK) were determined from the measured transitions for the dimer. The values of the rotational (in MHz) and centrifugal distortion constants (in kHz) for the parent isotopologue …

A Comparative Study Of Polyurethane Nanofibers With Different Patterns And Its Analogous Nanofibers Containing Mwcnts, Javier Macossay-Torres, Faheem A. Sheikh, Hassan Ahmad, Hern Kim, Gary L. Bowlin

Chemistry Faculty Publications and Presentations

Tissue engineering is a multidisciplinary field that has evolved in various dimensions in recent years. One of the main aspects in this field is the proper adjustment and final compatibility of implants at the target site of surgery. For this purpose, it is desired to have the materials fabricated at the nanometer scale, since these dimensions will ultimately accelerate the fixation of implants at the cellular level. In this study, electrospun polyurethane nanofibers and their analogous nanofibers containing MWCNTs are introduced for tissue engineering applications. Since MWCNTs agglomerate to form bundles, a high intensity sonication procedure was used to disperse …

Internal Dynamics In The Molecular Complex Of Cf3cn And H2o, Wei Lin, Anan Wu, Xin Lu, Xiao Tang, Daniel A. Obenchain, Stewart E. Novick

Chemistry Faculty Publications and Presentations

The rotational spectrum of trifluoroacetonitrile–water complex has been studied by pulsed-nozzle, Fourier transform microwave spectroscopy. Both a-type and b-type transitions have been observed. The rotational constants, centrifugal distortion constants, and the 14N nuclear quadrupole coupling constants have been determined. The complex is T-shaped, with the oxygen atom from the water located 3.135 Å from the carbon atom of CF3 of the trifluoroacetonitrile molecule.

Tio 2 Fibers: Tunable Polymorphic Phase Transformation And Electrochemical Properties, Edna Garcia, Qiang Li, Xing Sun, Karen Lozano, Yuanbing Mao

Chemistry Faculty Publications and Presentations

A series of one-dimensional (1D) nanoparticle-assembled TiO2 fibers with tunable polymorphs were prepared via a novel and large scale ForceSpinning® process of titanium tetraisopropoxide (TTIP)/polyvinylpyrrolidone (PVP) precursor fibers followed with a thermal treatment at various calcinations temperatures. The thermal and structural transformations were characterized by thermogravimetric analysis/differential scanning calorimetry, scanning electron microscopy, and X-ray diffraction. The influence of polymorphic phase of the TiO2 fibers on the electrochemical performance in neutral aqueous 1 M Na2SO4 electrolyte was investigated. The polymorphic amorphous/anatase/rutile TiO2 fibers prepared at 450 °C achieved a highest capacitance of 21.2 F g−1 (6.61 mF cm−2) at a current …

The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings And Diabatic Electronic Couplings, Joseph E. Subotnik, Ethan Alguire, Qi Ou, Brian R. Landry, Shervin Fatehi

Chemistry Faculty Publications and Presentations

Conspectus

Electronically photoexcited dynamics are complicated because there are so many different relaxation pathways: fluorescence, phosphorescence, radiationless decay, electon transfer, etc. In practice, to model photoexcited systems is a very difficult enterprise, requiring accurate and very efficient tools in both electronic structure theory and nonadiabatic chemical dynamics. Moreover, these theoretical tools are not traditional tools. On the one hand, the electronic structure tools involve couplings between electonic states (rather than typical single state energies and gradients). On the other hand, the dynamics tools involve propagating nuclei on multiple potential energy surfaces (rather than the usual ground state dynamics).

In this …

Long-Range Pcr Amplification Of Dna By Dna Polymerase Iii Holoenzyme From Thermus Thermophilus, Wendy Ribble, Shawn D. Kane, James M. Bullard

Chemistry Faculty Publications and Presentations

DNA replication in bacteria is accomplished by a multicomponent replicase, the DNA polymerase III holoenzyme (pol III HE). The three essential components of the pol III HE are the α polymerase, the β sliding clamp processivity factor, and the DnaX clamp-loader complex. We report here the assembly of the functional holoenzyme from Thermus thermophilus (Tth), an extreme thermophile. The minimal holoenzyme capable of DNA synthesis consists of α, β and DnaX ( and γ), and components of the clamp-loader complex. The proteins were each cloned and expressed in a native form. Each component of the system was purified extensively. The …

Multiple-Time Step Ab Initio Molecular Dynamics Based On Two-Electron Integral Screening, Shervin Fatehi, Ryan P. Steele

Chemistry Faculty Publications and Presentations

A multiple-timestep ab initio molecular dynamics scheme based on varying the two-electron integral screening method used in Hartree–Fock or density functional theory calculations is presented. Although screening is motivated by numerical considerations, it is also related to separations in the length- and timescales characterizing forces in a molecular system: Loose thresholds are sufficient to describe fast motions over short distances, while tight thresholds may be employed for larger length scales and longer times, leading to a practical acceleration of ab initio molecular dynamics simulations. Standard screening approaches can lead, however, to significant discontinuities in (and inconsistencies between) the energy and …

Palladium-Catalyzed C8-Selective C-H Arylation Of Quinoline N-Oxides: Insights Into The Electronic, Steric And Solvation Effects On The Site-Selectivity By Mechanistic And Dft Computational Studies, David E. Stephens, Johant Lakey-Beitia, Abdurrahman Atesin, Tülay A. Ateşin, Gabriel Chavez, Hadi D. Arman, Oleg V. Larionov

Chemistry Faculty Publications and Presentations

We report herein a palladium-catalyzed C-H arylation of quinoline N-oxides that proceeds with high selectivity in favor of the C8-isomer. This site-selectivity is unusual for palladium, since all of the hitherto described methods of palladium-catalyzed C-H functionalization of quinoline N-oxides are highly C2-selective. The reaction exhibits a broad synthetic scope with respect to quinoline N-oxides and iodoarenes and can be significantly accelerated to sub-hour reaction times under microwave irradiation. The C8-arylation method can be carried out on gram scale and has excellent functional group tolerance. Mechanistic and Density Functional Theory (DFT) computational studies provide evidence for the …

An Acid-Bath Technique To Break Seed Dormancy In Common Sunflower, Helianthus L. Annuus (Asteraceae), Yuridia Patricia Gandy, Michael W. Persans, Kenneth R. Summy

Chemistry Faculty Publications and Presentations

The phenomenon of seed dormancy is widespread in plants and serves to prevent all or most of a given population from germinating at the “wrong” time, e.g., during an unusually mild fall in an area subject to typically harsh winters. Seed dormancy is an effective survival strategy in many plant populations, but may greatly complicate efforts to establish large cohorts of seedlings (groups of similar age or developmental stage) needed for re-search and other purposes. In an effort to break seed dormancy in common sunflower, Helianthus annuus L. (Asteraceae), we conducted experiments designed to compare germination times and overall germination …

Curcumin: A Folklore Remedy From Kitchen On The Way To Clinic As Cancer Drug, Debasish Bandyopadhyay

Chemistry Faculty Publications and Presentations

Numerous compounds are widely distributed in nature and many of these possess medicinal/biological/pharmacological activity. Curcumin, a polyphenol derived from the rhizomes (underground stems) of Curcuma longa Linn (a member of the ginger family, commonly known as turmeric) is a culinary spice and therapeutic used in India for thousands of years to induce color and flavor in food as well as to treat a wide array of diseases. The origin of turmeric as spice and folklore medicine is so old that it is lost in legend. Curcumin has many beneficial pharmacological effects which includes, but are not limited with, antimicrobial, anti-inflammatory, …

Imaging, Spectroscopy, Mechanical, Alignment And Biocompatibility Studies Of Electrospun Medical Grade Polyurethane (Carbothane™ 3575a) Nanofibers And Composite Nanofibers Containing Multiwalled Carbon Nanotubes, Faheem A. Sheikh, Javier Macossay-Torres, Travis Cantu, Xujun Zhang, M. Shamshi Hassan, M. Esther Salinas, Chakavak S. Farhangi, Hassan Ahmad, Hern Kim, Gary L. Bowlin

Chemistry Faculty Publications and Presentations

In the present study, we discuss the electrospinning of medical grade polyurethane (Carbothane™ 3575A) nanofibers containing multi-walled-carbon-nanotubes (MWCNTs). A simple method that does not depend on additional foreign chemicals has been employed to disperse MWCNTs through high intensity sonication. Typically, a polymer solution consisting of polymer/MWCNTs has been electrospun to form nanofibers. Physiochemical aspects of prepared nanofibers were evaluated by SEM, TEM, FT-IR and Raman spectroscopy, confirming nanofibers containing MWCNTs. The biocompatibility and cell attachment of the produced nanofiber mats were investigated while culturing them in the presence of NIH 3T3 fibroblasts. The results from these tests indicated non-toxic behavior …