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
      Inorganic Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE