TY - JOUR
T1 - Theoretical study of torsion potentials in trans-stilbene and substituted trans-stilbenes
T2 - Modeling torsions in poly(paraphenylene vinylene) and derivatives
AU - Lhost, O.
AU - Brédas, J. L.
PY - 1992
Y1 - 1992
N2 - 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) tobenzene, 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).
AB - 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) tobenzene, 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).
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U2 - 10.1063/1.462713
DO - 10.1063/1.462713
M3 - Article
AN - SCOPUS:0000114670
SN - 0021-9606
VL - 96
SP - 5279
EP - 5288
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 7
ER -