Theoretical Studies on the N-Phenylpyrrolidine Formation Mechanism Based on the Reaction of Phenylamine with 1,4-Butanediol |
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| Authors: | LUO Fang SUN Ren-an XU Chang-Zhi SHI Lei LI Chun-Mei YAN Jie |
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| Affiliation: | College of Chemistry and Chemical Engineering,Liaoning Normal Univeristy, Dalian 116029, China |
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| Abstract: | The reaction mechanism of phenylamine reacting with 1,4-butanediol to give N-phenylpyrrolidine was investigated with traditional transition state theory. Based on the experimental results, two reaction channels were discussed. The geometries of their reactants, products,intermediates and transition states were optimized. The possible transition state and activation energy were determined by vibrational analysis and IRC verification. And finally, the main reaction channel was given. |
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| Keywords: | phenylamine 1 4-butanediol N-phenylpyrrolidine transition state DFT |
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