Premium
Quantum chemical investigation of structure and stability conformers ( R )‐4‐menthen‐3‐one
Author(s) -
Vakulin Ivan V.,
Latipova Elvira R.,
Rafikova Anna A.,
Belkidegda V.,
Yakupov Iskander Sh.,
Talipov Rifkat F.,
Ishmuratov Gumer U.
Publication year - 2021
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.202000144
Subject(s) - conformational isomerism , chemistry , steric effects , methyl group , quantum chemical , ab initio , group (periodic table) , computational chemistry , crystallography , stereochemistry , molecule , organic chemistry
Abstract In this work, we study the structure and ratio of ( R )‐4‐menthen‐3‐one conformers using ab initio methods. It was shown that the methyl group in ( R )‐4‐menthen‐3‐one preferred an equatorial position. In the most stable conformer of the ( R )‐4‐menthen‐3‐one, the methyl radical of the i‐Pr group is oriented to C=C double bond, so this group has a more steric hindrance effect on double bond. The ratio of conformers in solvents increases in favor of the most stable conformer.