Electronic spectroscopy and computational studies of glutathionylcobalamin, aquocobalamin, and methylcobalamin
Item
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Title
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Electronic spectroscopy and computational studies of glutathionylcobalamin, aquocobalamin, and methylcobalamin
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Identifier
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d_2009_2013:22a86b7129bc:11066
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identifier
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11407
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Creator
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Likhtina, Iya,
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Contributor
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RONALD L. BIRKE
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Date
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2011
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Language
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English
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Publisher
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City University of New York.
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Subject
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Physical chemistry | Inorganic chemistry | CHARGE DECOMPOSITION ANALYSIS | COBALAMINS | DFT CALCULATIONS | ENERGY DECOMPOSITION ANALYSIS | NATURAL TRANSITION ORBITALS | WIBERG (MAEYER) BOND ORDER
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Abstract
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In the present study we are interested in the electronic and geometric structure of GS-Cbl and the chemical nature of its Co(III)-S bond in comparison with aquo- and methyl- axial ligand bonds to Co(III) in cobalamins. We examine the structures with DFT calculations of truncated models of the entire molecule. Furthermore, we compare the electronic spectroscopy (UV-VIS and CD) of GS-Cbl(III) with H2O-Cbl(III) and CH3-Cbl(III) using both experimental spectra and TD-DFT calculated spectra.;The AOMIX program was used to analyze molecular orbital, MO, compositions, partial density of states, DOS, between molecular fragments, and generalized Wiberg and Mayer bond orders, Charge Decomposition Analysis, CDA, and Energy Decomposition Analysis, EDA. Natural Bond Order (NBO) analysis as implement in G03 and G09 was made on gas phase and aqueous ground state structures.
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Type
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dissertation
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Source
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2009_2013.csv
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degree
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Ph.D.
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Program
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Chemistry
