Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion

Q3 Biochemistry, Genetics and Molecular Biology Turkish Computational and Theoretical Chemistry Pub Date : 2023-01-01 DOI:10.33435/tcandtc.1168638

I. Vakulin, E. Latypova, Rifkat Faatovi̇ch, Gumer Yusupovich Ishmuratov, G. R. Talipova

引用次数: 0

Abstract

In this work we was study correlation between electronic structure of (R)-4-menthen-3-one and restricted transitions between its conformers. By NBO analysis, carried out in ab inition methods, we found special orbital interactions and sterical effects in conformers of (R)-4-menthen-3-one, which explained difficults of inversion and rotation.

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(R)-4-menten-3- 1的电子结构对其受限旋转和反转的影响

本文研究了(R)-4- menn -3- 1的电子结构与其构象之间的限制跃迁之间的关系。通过初始化方法进行的NBO分析，我们发现(R)-4- menn -3- 1构象中存在特殊的轨道相互作用和立体效应，这解释了反转和旋转的困难。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Turkish Computational and Theoretical Chemistry Biochemistry, Genetics and Molecular Biology-Biochemistry, Genetics and Molecular Biology (miscellaneous)

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2.40

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