The geometry and spin density distribution of the tyrosyl radical: a molecular orbital study

  • O' Malley P
  • MacFarlane A
  • Rigby S
 et al. 
  • 5

    Readers

    Mendeley users who have this article in their library.
  • 15

    Citations

    Citations of this article.

Abstract

The oxidation of the amino acid tyrosine to the tyrosyl radical is now known to be important in many electron transfer reactions in biology. Electron Paramagnetic Resonance (EPR) and Electron Nuclear Double Resonance (ENDOR) have previously been used to obtain proton hyperfine couplings for the radical in vivo. This study uses AM 1 molecular orbital calculations to provide a detailed insight into the geometry and electronic makeup of this important radical. Molecular orbital studies are first used to obtain an optimised geometry for the tyrosyl radical. This is shown to differ significantly from the unoxidised form. The extent of the singly occupied molecular orbital is then examined and a theoretical estimate of the unpaired electron spin distribution is obtained. This is then used to calculate the anisoptopic hyperfine coupling components for comparison with experimental determinations. © 1995.

Author-supplied keywords

  • ENDOR
  • EPR
  • Geometry
  • Molecular orbital
  • Spin density distribution
  • Tyrosine

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

  • Patrick J. O' Malley

  • Andrew J. MacFarlane

  • Stephen E.J. Rigby

  • Jonathan H.A. Nugent

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free