Accession Number:

ADA440631

Title:

Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes

Descriptive Note:

Journal article

Corporate Author:

MICHIGAN TECHNOLOGICAL UNIV HOUGHTON DEPT OF PHYSICS

Report Date:

2005-01-01

Pagination or Media Count:

7.0

Abstract:

The electron transfer ET properties of 10- and 12-vertex carboranes are investigated by the ab initio Hartree-Fock method within the Marcus-Hush MH two-state model and the Koopman theorem KT approach. The calculated value of the ET coupling matrix element, VsubAB, is consistently higher in the KT approach than in the MH two-state model. For the carborane molecules functionalized by -CHsub2 groups at C-vertices, VsubAB strongly depends on the relative orientation of the planes containing the terminal -CHsub2 groups. The predicted conformation dependence of VsubAB offers a molecular mechanism to control ET between two active centers in molecular systems.

Subject Categories:

  • Organic Chemistry
  • Solid State Physics
  • Numerical Mathematics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE