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DFT study of the role of substituents in tin(II) bis(amidoethyl)amine complexes used for ε-caprolactone polymerization |
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| Institution: | 1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation;2. N. N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russian Federation;3. Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation |
| Abstract: | DFT simulations of ring-opening polymerization of ε-caprolactone in the presence of two stannylenes based on bis(2-amidoethyl)amine ligands demonstrated that rate limiting step of the whole process is the nucleophilic attack of a metal initiator with the formation of the tetrahedral carbon from sp2 carbon atom of the carboxy group. The presence of electron-withdrawing groups at the terminal nitrogen atoms of the ligands leads to decrease in the activation energy of the rate limiting step. |
| Keywords: | ring-opening polymerization diamido amines stannylenes biodegradable polymers E-caprolactone DFT calculations |
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