Absorption and Ionization Spectra of Model Rubredoxins.

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

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Document Details

Document Type
Technical Report
Publication Date
Apr 18, 1995
Accession Number
ADA293668

Entities

People

  • Krassimir K. Stavrev
  • Michael C. Zerner

Organizations

  • University of Florida

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Abstracts
  • Atoms
  • Chemistry
  • Electron Transfer
  • Excitation
  • Ionization
  • Ionization Potentials
  • Military Research
  • Quantum Mechanics
  • Spectra
  • Spectroscopy
  • Sulfur
  • Transition Metals
  • Transitions
  • X Rays

Readers

  • Electrochemical Surface Science
  • Quantum Chemistry

Technology Areas

  • Microelectronics