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Hartree Fock instabilities of sulfur‐nitrogen ring systems: S 2 N 2
Author(s) -
Laidlaw W. G.,
Bénard M.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080517
Subject(s) - sulfur , hartree–fock method , nitrogen , symmetry (geometry) , planar , ring (chemistry) , singlet state , chemistry , bond length , crystallography , electron , atomic physics , computational chemistry , physics , quantum mechanics , mathematics , geometry , crystal structure , organic chemistry , computer graphics (images) , computer science , excited state
Abstract The Hartree‐Fock instablities of S 2 N 2 are reported and compared with those of S 3 N 3 −and S 4 N 4 2+ . These unsaturated sulfur nitrogen planar rings are π electron rich and although the symmetry adapted HF solutions are singlet stable at the experimental bond lengths they become unstable with only a very modest increase in bond length. The broken symmetry solutions for S 2 N 3 , S 3 N 3 − , and S 4 N 4 2+are of planar C 2 v type with one of the nitrogens stripped of its π electrons, producing a π hole.