Determination of the absolute configuration of 1,3,5,7-tetramethyl-1,3-dihydroindol-2-one by optical rotation computation

被引：28

作者：

Kondru, RK ^{[1
]}

Chen, CHT ^{[1
]}

Curran, DP ^{[1
]}

Beratan, DN ^{[1
]}

Wipf, P ^{[1
]}

机构：

[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

来源：

TETRAHEDRON-ASYMMETRY | 1999年 / 10卷 / 21期

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

D O I：

10.1016/S0957-4166(99)00443-7

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The absolute configuration of 1,3,5,7-tetramethyl-1,3-dihydroindol-2-one was determined by quantum chemical calculations of specific rotation angles with coupled-perturbed Hartree-Fock methods. The computation used molecular geometries obtained from ab initio calculations as well as from molecular mechanics and semi-empirical optimization. In addition to the dependence on geometry optimization strategies, the basis set dependence of the computed rotation angle was examined. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：4143 / 4150

页数：8

共 48 条

[21]

2-M

[22] Atomic contributions to the optical rotation angle as a quantitative probe of molecular chirality [J].