ChemInform Abstract: Theoretical Study of Torsion Potentials in trans-Stilbene and Substituted trans-Stilbenes: Modeling Torsions in Poly(paraphenylene vinylene) and Derivatives

Abstract

We present ab initio and semiempirical quantum‐chemical calculations as well as simple molecular mechanics calculations on the gas‐phase torsion potentials of 1,1’‐(trans‐1,2‐ethenediyl) bisbenzene, commonly known as trans‐stilbene, and derivatives of trans‐stilbene substituted by methyl or methoxy side groups: 1,1’‐(trans‐1,2‐ethenediyl), bis‐2,5‐dimethylbenzene, and 1,1’‐(trans‐1,2‐ethenediyl) bis‐2,5‐dimethoxybenzene. Our results are discussed in light of recent experimental data on poly(paraphenylene vinylene), poly(dimethyl paraphenylene vinylene), and poly(dimethoxy paraphenylene vinylene).