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Articles 31 - 35 of 35

Full-Text Articles in Physical Chemistry

Spectroscopic And Electronic Structure Studies Of Metalloenzyme Active Sites, Joseph Sempombe Jul 2011

Spectroscopic And Electronic Structure Studies Of Metalloenzyme Active Sites, Joseph Sempombe

Chemistry and Chemical Biology ETDs

This work reports on the electronic and geometric structural studies of xanthine oxidoreductase (XO), S-ribosylhomocysteinase (LuxS) and inducible nitric oxide synthase (iNOS) active sites resulting from the joint applications of electronic absorption, electron paramagnetic resonance and magnetic circular dichroism spectroscopic methods. XO catalyzes formal oxygen atom insertion into a substrate C-H bond, but differs from monooxygenase enzymes in that the inserted oxygen atom derives from metal activated water and reducing equivalents are generated rather than consumed. Studies on aldehyde inhibited' XO (a paramagnetic form observed during XO catalysis), analyzed in terms of the relationships between the g-, 95,97Mo hyperfine, …

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Spectroscopic And Electronic Structure Studies Of Bis-Metallodithiolenes, Regina Peter Mtei Jul 2011

Spectroscopic And Electronic Structure Studies Of Bis-Metallodithiolenes, Regina Peter Mtei

Chemistry and Chemical Biology ETDs

Dimethylsulfoxide reductase (DMSOR) enzyme family members catalyze oxygen atom transfer to or from organic or inorganic substrate and play important roles in the global cycles of sulfur and nitrogen, as well as the detoxification of arsenite. This enzyme has recently been subject of investigation due to its catalytic nature of oxygen atom transfer. This work reports on the electronic structure and reactivity properties of dimethylsulfoxide reductase enzyme studied using spectroscopic and computational methods. The spectroscopic methods included electronic absorption (EA), electron paramagnetic resonance (EPR), magnetic circular dichroism (MCD) and resonance Raman rRaman). Here, we report full characterization of the DMSOR …

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Density Functional Theory Studies Of Surface-Enhanced Raman Spectroscopy In Electrochemical Interfaces, Liu-Bin Zhao, De-Yin Wu, Bin Ren, Zhong-Qun Tian Aug 2010

Density Functional Theory Studies Of Surface-Enhanced Raman Spectroscopy In Electrochemical Interfaces, Liu-Bin Zhao, De-Yin Wu, Bin Ren, Zhong-Qun Tian

Journal of Electrochemistry

Quantum chemical density functional theory and Raman scattering theory were used to study the bonding mechanism and surface-enhanced Raman spectroscopy of pyridine adsorbed on transition metals (Ⅷ group) and coinage metals (IB group) . SERS studies of pyridine-metal systems have been reviewed. Chemical bonding mechanism as well as photo-driven charge transfer mechanism was considered to investigate the vibrational frequency shift and the enhancement of SERS intensity in electrochemical interfaces. Our theoretical results can be used to interpret the SERS phenomena dependent on metals,excitation wavelengths,and applied potentials.

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Electrocatalysis In Polymer Electrolyte Membrane Fuel Cells, Li Li, Si-Guo Chen, Xue-Qiang Qi, Yao-Qiong Wang, Meng-Bo Ji, Lan-Lan Li, Zi-Dong Wei Nov 2009

Electrocatalysis In Polymer Electrolyte Membrane Fuel Cells, Li Li, Si-Guo Chen, Xue-Qiang Qi, Yao-Qiong Wang, Meng-Bo Ji, Lan-Lan Li, Zi-Dong Wei

Journal of Electrochemistry

This review presents the study of Chongqing University in electrocatalysis for polymer electrolyte membrane fuel cells(PEMFCs).Based on the understanding to the performance degradation of PEMFCs' catalysts,the university has being concentrated on how to increase the activity,stability and utility of noble metal catalysts.It covers the molecular design of near-surface alloy catalysts for improvement of activity to oxygen reduction reaction(ORR) and resistance to foreign poison species,selective deposition of Pt on the so-called "three-phase interface" for a high Pt utility,and invention of anti-flooding electrode against water flooding in the catalyst layer of the membrane assemble electrode(MEA),and so on.The catalytic mechanism of electrode reactions …

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Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Cheettu Ammal, P. Venuvanalingam Jan 1998

Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Cheettu Ammal, P. Venuvanalingam

Faculty Publications

Ab initio and DFT computations have been carried out on LiF and HF complexes of a set of n-donors viz. trimethylamine, dimethyl ether and dimethyl sulfide with a 6-31++G(d,p) basis set. The effect of correlation has been included with MP2, MP4 and DFT calculations. NBO analyses of the wavefunctions have been performed to examine the intermolecular interaction at the orbital level. Calculations reveal that these donors form strong n→σ* complexes and computed binding energies of the (CH3)2O···HF complex agree very well with the experimental binding energies from IR spectroscopy. LiF forms stronger complexes than HF, …

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