Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes
MICHIGAN TECHNOLOGICAL UNIV HOUGHTON DEPT OF PHYSICS
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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.
- Organic Chemistry
- Solid State Physics
- Numerical Mathematics