Accession Number : ADA293668
Title : Absorption and Ionization Spectra of Model Rubredoxins.
Descriptive Note : Interim rept.,
Corporate Author : FLORIDA UNIV GAINESVILLE DEPT OF CHEMISTRY
Personal Author(s) : Stavrev, Krassimir K. ; Zerner, Michael C.
PDF Url : ADA293668
Report Date : 18 APR 1995
Pagination or Media Count : 17
Abstract : We examine here spectroscopic properties of oxidized rubredoxin (Rdx) within the Intermediate Neglect of Differential Overlap method parameterized for spectroscopy. The Rdx structures are modeled using different length -SR residues bound to the Fe atom and the resulting effect on the absorption spectrum is examined. The corresponding ionization potentials are also calculated and their dependence on the molecular charge is studied. This study suggests that models used to reproduce the redox properties of these important electron-transfer compounds must be carefully chosen. jg
Descriptors : *ABSORPTION SPECTRA, *IONIZATION POTENTIALS, SPECTROSCOPY, QUANTUM CHEMISTRY, MOLECULES, STRUCTURES, ATOMS, IRON, SPECTRA, IONIZATION, ELECTRON TRANSFER, RESIDUES, OXIDATION REDUCTION REACTIONS.
Subject Categories : Physical Chemistry
Atomic and Molecular Physics and Spectroscopy
Quantum Theory and Relativity
Distribution Statement : APPROVED FOR PUBLIC RELEASE