Delta-TRISPHAT anion;
X-ray crystallography;
CD properties;
DFT;
VCD;
D O I:
10.1002/chir.20131
中图分类号:
R914 [药物化学];
学科分类号:
100701 ;
摘要:
Herein is reported an experimental and theoretical study of the circular dichroism properties of TRISPHAT (1) anion. ECD analysis of the [tetramethylammonium] [Delta-1] salt confirms the absolute configuration assignment obtained through X-ray crystallographic analysis of the parent cinchonidium salt. The structure, infrared, and vibrational circular dichroism (VCD) spectra derived from density functional theory (DFT) calculations are compared with experimental data. (c) 2005 Wiley-Liss, Inc.