Polaron binding energy in polymers: poly[methyl(phenyl)silylene]

J Mol Model. 2012 Feb;18(2):623-9. doi: 10.1007/s00894-011-1056-x. Epub 2011 May 11.

Abstract

This paper presents a theoretical approach to the evaluation of polaron binding energy in polymers. Quantum chemical calculations were performed on a model polymer, poly[methyl(phenyl)silylene], employing the B3LYP and CAM-B3LYP method. The polaron binding energy consists of two terms: the molecular deformation energy and electron-phonon term. Its value was found to be about 0.23 eV at the CAM-B3LYP/6-31G level of theory.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Electrons
  • Models, Theoretical
  • Organosilicon Compounds / chemistry*
  • Polymers / chemistry*
  • Quantum Theory

Substances

  • Organosilicon Compounds
  • Polymers