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Hartree Fock instabilities of sulfur-nitrogen ring systems: S2N2
Authors:W G Laidlaw  M Bnard
Institution:W. G. Laidlaw,M. Bénard
Abstract:The Hartree-Fock instablities of S2N2 are reported and compared with those of S3Nurn:x-wiley:01928651:media:JCC540080517:tex2gif-stack-1 and S4Nurn:x-wiley:01928651:media:JCC540080517:tex2gif-stack-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 S2N3, S3Nurn:x-wiley:01928651:media:JCC540080517:tex2gif-stack-3, and S4Nurn:x-wiley:01928651:media:JCC540080517:tex2gif-stack-4 are of planar C2v type with one of the nitrogens stripped of its π electrons, producing a π hole.
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