Conformational analysis of 1,2-dimethoxyethane by ab initio molecular orbital and molecular mechanics calculations: stabilization of the TGG' rotamer by the 1,5 CH3/O nonbonding attractive interaction

作者： Seiji Tsuzuki , Tadafumi Uchimaru , Kazutoshi Tanabe , Tsuneo Hirano

关键词: Computational chemistry 、 Molecular orbital 、 Gaussian orbital 、 Ab initio 、 Crystallography 、 Dimer 、 Dimethoxyethane 、 Chemistry 、 Molecule 、 Electronic correlation 、 Conformational isomerism

摘要: Ab initio molecular orbital calculations at the MP3/6-311+G * //HF /6-311+G level show that relative energics of TTT, TGT, TTG, GTG, GTG', TGG, TGG', GGG, and GGG' rotamers 1,2-dimethoxyethane are 0.0, 0.51, 1.65, 3.47, 3.34, 2.24, 0.53, 1.97, 2.30 kcal/mol, respectively. Populations predicted from calculated ΔG's 273. 15 K agree satisfactorily with gas-phase electron diffraction results reported by Astrup

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Conformational analysis of 1,2-dimethoxyethane by ab initio molecular orbital and molecular mechanics calculations: stabilization of the TGG' rotamer by the 1,5 CH3/O nonbonding attractive interaction

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Conformational analysis of 1,2-dimethoxyethane by ab initio molecular orbital and molecular mechanics calculations: stabilization of the TGG' rotamer by the 1,5 CH3/O nonbonding attractive interaction

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