Dynamic structure of organic compounds in solution according to NMR data and quantum chemical calculations: II. Styrene

The dynamic structure of styrene has been studied with the goal of obtaining detailed information on the internal rotation parameters. A potential energy surface has been constructed for the rotation of the vinyl group about the single bond in terms of the second-order Møller–Plesset perturbation theory with aug-cc-pvtz basis functions, and conformational dependences of n J HH have been calculated at the FPT DFT (B3LYP) level of theory with basis functions of the same type. The vibration-averaged coupling constants have been compared with the experimental values reliably determined in this work. A high efficiency of the proposed dynamic model for structural studies of organic molecules with ultrafast internal rotation dynamics has been demonstrated.