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Self-association of α-tocopherol: a computer simulation |
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| Authors: | D V Steglenko I S Ryzhkina A I Konovalov A G Starikov V I Minkin |
| Institution: | 1. Institute of Physical and Organic Chemistry at Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation 2. A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center of the Russian Academy of Sciences, 8 ul. Akad. Arbuzova, 420088, Kazan, Russian Federation 3. Southern Scientific Center, Russian Academy of Sciences, 41 prosp. Chekhova, 344006, Rostov-on-Don, Russian Federation |
| Abstract: | Self-association of α-tocopherol molecules in the gas phase was simulated using quantum chemical calculations in the B3LYP/6-31G(d,p)/6-31G(d) approximation. The influence of electric field on the energy characteristics of oligomerization of α-tocopherol was also considered. |
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