Conformational preferences for 1,2- and 1,4-difluorocyclohexane.
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.
Wiberg
Kenneth B
KB
Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA. kenneth.wiberg@yale.edu
Hinz
Wolfgang
W
Jarret
Ronald M
RM
Aubrecht
Katherine B
KB