OPCl and SPCl: Gas‐Phase Ionization

Abstract

The ionization bands of OPCl and SPCl in the PE spectrum cold be assigned by ab initio‐SCF calculations. The structural data calculated for the minimum of the total energy differ very little from those of the educts OPCl 3 and SPCl 3 . The influence of the electron pair at the P atom manifests itself, according to the calculations, in the contraction of the OPCl and SPCl angles from 115 to 109 o and from 116 to 110 o , respectively; the P  O and P  S bonds are about 1—2 pm shorter and the P–Cl distances about 6 pm longer than in the educts.