期刊论文

Liu, Shubin

英文

Journal of Chemical Physics

0021-9606

2011

134

8

084103

10.1063/1.3555760

Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, U. S. Department of Energy (DOE)United States Department of Energy (DOE) [DE-FG02-06ER15788]; U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy SciencesUnited States Department of Energy (DOE) [DE-SC0001011]

本校为第一机构

The anomeric effect (the tendency of heteroatomic substituents adjacent to a heteroatom within the cyclohexane ring to prefer the axial orientation instead of the sterically less hindered equatorial position) is traditionally explained through either the dipole moment repulsion or the hyperconjugation effect. In this work, by employing our recent work in density functional steric analysis, we provide a novel two-component explanation, which is consistent with the common belief in chemistry that the effect has a stereoelectronic origin. With alpha-D-glucopyranose as the prototype, we systematic...