Solvent effects on electronic properties, geometries and itnernal rotation barriers of bithiophenes. An ab initio self-consistent reaction field theoretical study

摘要

A self-consistent reaction field (SCRF) theoretical model has been used to simulate the average solvent effects on some pi-cinjugated organic thiophene dimers. Restricted Hartree-Fock molecular orbital calculations, using ab initio basis sets up to 6-31 + G~*, are reported on geometries, total energies and rotational barriers of 2,2'-bithiophene, and its 3,3'-and 3,4'-dimethyl derivatives.