Theoretical investigation of electronic and molecular structures of bithiopyranylidene and related conducting complexes
Abstract
Electronic structures of bipyranylidene (BIPO)and bithiopyranylidene (BIPS) have been investigated by means of ab initio theoretical calculations. Evolution of the molecular structures of bithiopyranylidene and related compounds upon substitution and doping with electron acceptors (iodine, TCNQ)are explained on the basis of Molecular Orbital theory.