Conformational Preferences for 1,2- and 1,4-Difluorocyclohexane

Autor:	Ronald M. Jarret, Katherine B. Aubrecht, Kenneth B. Wiberg, Wolfgang Hinz
Rok vydání:	2006
Předmět:	Chemistry Computational chemistry Organic Chemistry Analytical chemistry General Medicine Nuclear magnetic resonance spectroscopy Solvent effects Reaction field Conformational isomerism Lower energy Gas phase
Zdroj:	ChemInform. 37
ISSN:	1522-2667 0931-7597
DOI:	10.1002/chin.200603026
Popis:	The conformational preference for 1,2-difluorocyclohexane has been studied experimentally via NMR spectroscopy and computationally using CCSD/6-311+G(2df,p). The results confirm our previous conclusions that the diaxial conformer of trans-1,2-difluorocyclohexane has the lower energy in the gas phase, whereas the diequatorial conformer has the lower energy in solution. SCIPCM reaction field calculations reproduce the observed solvent effects. The 1,4-difluorocyclohexanes have also been reexamined computationally.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec597c8694be06b669f8292e36ed7aef https://doi.org/10.1002/chin.200603026 Zobrazit plný text záznamu Plný text