- Turkish Computational and Theoretical Chemistry
- Vol: 7 Issue: 3
- Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion
Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion
Authors : Ivan Vakulin, Elvira Latypova, Rifkat Faatovich, Gumer Yusupovich Ishmuratov, Guzel Rafailovna Talipova
Pages : 1-9
Doi:10.33435/tcandtc.1168638
View : 98 | Download : 111
Publication Date : 2023-09-03
Article Type : Research Article
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.Keywords : Terpenoids, configuration determination, NBO, B3LYP/6-311++G(2d, p), MP2/6-311++G(d, p).