Peculiarities of atomic interaction in molecules ClP(M)(OCH3)(2) (M = O and S) using ab initio calculations

The results of ab initio calculations at the RHF/6-31G* level of the ClP(M) (OCH3)(2) (M = O and S) molecules were presented. They were used for the in terpretation of abnormal influence of the M atom and of the O atoms in meth oxy group on Cl and, in particular, of abnormally low Cl-35 NQR frequencies for these compounds, as well as of abnormal correlation between their NQR frequencies at M = O and S. It is shown, that these anomalies are caused by peculiarities of p-electron density distribution of Cl atoms in these mole cules, as well as in other molecules containing non-linear three-atomic gro up Cl-Z-M. (C) 1999 Elsevier Science B.V. All rights reserved.