Determination of absolute configuration using circular dichroism: Troger's base revisited using vibrational circular dichroism

被引：38

作者：

Aamouche, A ^{[1
]}

Devlin, FJ ^{[1
]}

Stephens, PJ ^{[1
]}

机构：

[1] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA

来源：

CHEMICAL COMMUNICATIONS | 1999年 / 04期

关键词：

D O I：

10.1039/a808677j

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new methodology for predicting the Vibrational Circular Dichroism (VCD) spectra of chiral molecules using Density Functional Theory (DFT) and Gauge-Invariant Atomic Orbitals (GIAOs) permits the direct determination of the absolute configuration of organic molecules in solution; application to Troger's Base leads to the opposite absolute configuration from that deduced from electronic CD, confirming the conclusion arrived at from X-ray analysis of a diastereoisomeric salt.

引用

页码：361 / 362

页数：2

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