Conformational preferences for 1,2-and 1,4-difluorocyclohexane

被引：17

作者：

Wiberg, KB

Hinz, W

Jarret, RM

Aubrecht, KB

机构：

[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA

[2] Coll Holy Cross, Dept Chem, Worcester, MA 01610 USA

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2005年 / 70卷 / 21期

关键词：

D O I：

10.1021/jo051049w

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

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.

引用

页码：8381 / 8384

页数：4

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