Theoretical study of torsion potentials in t r a n s-stilbene and substituted t r a n s-stilbenes: Modeling torsions in poly(paraphenylene vinylene) and derivatives

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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).