Dynamic structure of organic compounds in solution according to NMR data and quantum chemical calculations: II. Styrene |
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Authors: | T. A. Ganina D. A. Cheshkov V. A. Chertkov |
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Affiliation: | 1.Faculty of Chemistry,Moscow State University,Moscow,Russia;2.State Research Institute for Chemistry and Technology of Organoelement Compounds,Moscow,Russia |
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Abstract: | 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. |
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