Approximated potential functions of non-bonded interactions of methyl group |
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| Authors: | V Z Pletnev E M Popov F A Kadymova |
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| Institution: | 1. Shemyakin Institute for Chemistry and Natural Products, USSR Academy of Sciences, Moscow
2. Kirov Azerbaijan State University, Baku
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| Abstract: | The constants of Lennard-Jones potential functionsE=A/r 12-C/r6 describing CH3...CH3, CH3...H, CH3...C, CH3...O, CH3...N non-bonded interactions were derived using the energy minimization procedure. The effective diameter of CH3 group separated from the other one by four bonds is 3.7Å and corresponding constants of CH3...CH3 interactions areA=7.31·105Å12kcal/mol andC=570Å5 kcal/mol. The potentials found are compatible with those of Scott and Scheraga 1–3]. |
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