Conformational Behavior of cis-2-Methoxy, cis-2-Methylthio, and cis-2-Methylselenocyclohexanol: A Theoretical and Experimental Investigation

Autor:	Cleverson C. Bocca, Cláudio F. Tormena, Francisco Prado Eugenio dos Santos, Barbara C. Fiorin, Ernani A. Basso
Rok vydání:	2006
Předmět:	Crystallography Chemistry Computational chemistry Potential energy surface Nuclear magnetic resonance spectroscopy Physical and Theoretical Chemistry Conformational isomerism Basis set Natural bond orbital
Zdroj:	The Journal of Physical Chemistry A. 110:9438-9442
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp061502n
Popis:	Studies on the conformational equilibria of 2-methoxy, 2-methylthio, and 2-methylselenocyclohexanol are reported. Dynamic NMR spectroscopy experiments at 203-210 K were performed, which provided the percentages of each conformer in equilibrium. Theoretical calculations using the B3LYP method and aug-cc-pvdz basis set were applied to determine the differences in energy between the conformers. The analysis of the potential energy surface of each conformer showed the presence of two rotamers. Natural bond orbital analysis provided an explanation of which factors are driving the rotamer and conformer preferences.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d174ce1632df7a872be45c1fa005791 https://doi.org/10.1021/jp061502n Zobrazit plný text záznamu