Vibrational and electronic circular dichroism of Δ-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion

Abstract

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.