Title

Ab initio quantum chemical study of electron transfer in carboranes

Authors

Ranjit Pati, Michigan Technological UniversityFollow
Andrew C. Pineda, US Air Force Research Laboratory
Ravindra Pandey, Michigan Technological UniversityFollow
Shashi P. Karna, US Army Research Laboratory

Document Type

Article

Publication Date

3-31-2005

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_AB, is consistently higher in the KT approach than in the MH two-state model. For the carborane molecules functionalized by –CH₂ groups at C-vertices, V_AB strongly depends on the relative orientation of the planes containing the terminal –CH₂ groups. The predicted conformation dependence of V_AB offers a molecular mechanism to control ET between two active centers in molecular systems.

Publisher's Statement

© 2005 Elsevier B.V. Publisher's version of record: https://doi.org/10.1016/j.cplett.2005.03.039

Publication Title

Chemical Physics Letters

Recommended Citation

Pati, R., Pineda, A. C., Pandey, R., & Karna, S. P. (2005). Ab initio quantum chemical study of electron transfer in carboranes. Chemical Physics Letters, 406(4-6), 483-488. http://doi.org/10.1016/j.cplett.2005.03.039
Retrieved from: https://digitalcommons.mtu.edu/physics-fp/126