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2017•Russian Journal of General ChemistryRequires access

Generation of the atrane cations by nuclear-chemical method: Quantum-chemical study

I. S. Ignat’ev, Т. А. Кочина, В. В. Аврорин, Yu. Е. Ermolenko

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Abstract

Comparative analysis of equilibrium structures of cations [RM(OCH 2 CH 2 ) 2 NCH 3 ] + (M = Si, Ge; R = F, Me, Ph) and the corresponding neutral compounds HRM(OCH 2 CH 2 ) 2 NCH 3 was performed based on quantum-chemical calculations. The possibility was analyzed for expanding nuclear-chemical method to generation of cations having the atrane structure. Quantum-chemical method was applied to estimate the heights of barriers to hydrolysis by the М–О bond in ocanes acting as the sources of the corresponding cations with the atrane structure.

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What this paper is about

Comparative analysis of equilibrium structures of cations [RM(OCH 2 CH 2 ) 2 NCH 3 ] + (M = Si, Ge; R = F, Me, Ph) and the corresponding neutral compounds HRM(OCH 2 CH 2 ) 2 NCH 3 was performed based on quantum-chemical calculations. The possibility was analyzed for expanding nuclear-chemical method to generation of cations having the atrane structure. Quantum-chemical method was applied to estimate the heights of barriers to hydrolysis by the М–О bond in ocanes acting as the sources of the corresponding cations with the atrane structure.

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Available abstract

Comparative analysis of equilibrium structures of cations [RM(OCH 2 CH 2 ) 2 NCH 3 ] + (M = Si, Ge; R = F, Me, Ph) and the corresponding neutral compounds HRM(OCH 2 CH 2 ) 2 NCH 3 was performed based on quantum-chemical calculations. The possibility was analyzed for expanding nuclear-chemical method to generation of cations having the atrane structure. Quantum-chemical method was applied to estimate the heights of barriers to hydrolysis by the М–О bond in ocanes acting as the sources of the corresponding cations with the atrane structure.

Key concepts: Chemistry, Quantum chemical, Hydrolysis, Chemical bond, Computational chemistry, Quantum chemistry, Chemical structure, Physical chemistry

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