Theoretical studies of the Wilcox molecular torsion balance. Is the edge-to-face aromatic interaction important?

被引：72

作者：

Nakamura, K

Houk, KN

机构：

[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

[2] Univ Tokyo, Inst Med Mol Design, Bunkyo Ku, Tokyo 1130033, Japan

来源：

ORGANIC LETTERS | 1999年 / 1卷 / 13期

关键词：

D O I：

10.1021/ol991019d

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

[GRAPHICS] Molecular mechanics calculations with several different force fields and the GB/SA solvation model were carried out for the molecular torsion balance developed by Wilcox et al, to investigate the intramolecular nonbonded interactions between two aromatic rings. The preference is found to arise from a balance between intramolecular van der Waals interactions and solvation effects, with the latter favoring the unfolded conformation.

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页码：2049 / 2051

页数：3

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