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OPCl and SPCl: Gas‐Phase Ionization
Author(s) -
Binnewies Michael,
Solouki Bahman,
Bock Hans,
Becherer Ralf,
Ahlrichs Reinhart
Publication year - 1984
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.198407311
Subject(s) - ionization , ionization energy , chemistry , gas phase , ab initio , bond length , ab initio quantum chemistry methods , atom (system on chip) , crystallography , atomic physics , analytical chemistry (journal) , ion , physics , molecule , crystal structure , organic chemistry , chromatography , computer science , embedded system
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.