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Title: S-N interactions in sulfinimines: An ab initio study
Authors: Bharatam, Prasad V
Uppal, Punam
Kaur, Damanjit
Issue Date: Mar-2001
Publisher: NISCAIR-CSIR, India
Abstract: Ab initio calculations have been performed on H2C=N-S(O)H, 1. Complete optimizations using HF/3-21G*, HF/6-31G*, HF/6-31 +G* and MP2/6-31+G* levels show that sulfinimines prefer to have synperiplanar arrangement. The N-S bond rotational barrier in 1 is 9.80 kcal/mol at the MP2/6-31+G* (+ ZPE) level. Sulfinimines do not possess p-d π interactions and hence do not have π delocalization. The nN →σ*so negative hyperconjugation in addition to electron repulsions in 1 give stability to the synperiplanar arrangement of sulfinimines.
Page(s): 181-186
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.40B(03) [March 2001]

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