A theoretical study of the molecular structure and torsional potential of styrene

摘要: State-of-the-art ab initio methodologies have been used to perform calculations on the torsion along vinyl-phenyl groups in styrene. The methods employed range from Hartree-Fock and Moller-Plesset perturbation theories coupled-cluster theory up density functional (DF) ones. effect of basis set has also considered by using several extrapolation formulae complete limit. torsional profile is analysed terms π-conjugation steric repulsions. indicate existence a global twisted minimum with slightly lower energy than planar structure. However, exchange-correlation functionals DF are unable predict this minimum.