Conformations of triethylphosphate: A reanalysis of the matrix isolation spectra

Abstract

The conformations of triethylphosphate (TEP) were studied using ab initio molecular orbital methods to reanalyse earlier matrix isolation infrared data. We located a number of minima of which the lowest was a conformer corresponding to a G^+/-G^+/-G^+/-(ttt) structure, where the notation in upper case refers to the orientation of the carbon atom attached to the alkoxy oxygen, while that in the lower case refers to the terminal carbon atom. As a result of this work, the conformations of TEP and its matrix isolation infrared spectra are well understood for the first time. Furthermore, this study has also thrown light on the factors determining conformational preferences in organic phosphates.