Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes

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, V(subAB), is consistently higher in the KT approach than in the MH two-state model. For the carborane molecules functionalized by -CH(sub2) groups at C-vertices, V(subAB) strongly depends on the relative orientation of the planes containing the terminal -CH(sub2) groups. The predicted conformation dependence of V(subAB) offers a molecular mechanism to control ET between two active centers in molecular systems.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2005
Accession Number
ADA440631

Entities

People

  • Andrew C. Pineda
  • Ranjit Pati
  • Ravindra Pandey
  • Shashi P Karna

Organizations

  • Michigan Technological University

Tags

Communities of Interest

  • Air Platforms
  • Biomedical
  • C4I
  • Weapons Technologies

DTIC Thesaurus Topics

  • Air Force
  • Air Force Research Laboratories
  • Chemistry
  • Computational Chemistry
  • Couplings
  • Density Functional Theory
  • Electron Transfer
  • Electrons
  • Military Research
  • Molecular Electronics
  • Molecules
  • New Mexico
  • Orientation (Direction)
  • Physics
  • Quantum Chemistry
  • Spacecraft
  • Terminals

Fields of Study

  • Chemistry
  • Physics

Readers

  • Organic Chemistry
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Quantum Computing