The Structures of S4N⊖, S3N2O2 and S4N3

Part of the potential surface of S N⊖ has been investigated using the MNDO method. It is found that the cis-trans isomer 1b is more stable by 20-30 kJ/mol than the trans-trans isomer (1 c) and the cis-cis isomer (1 a). The stability of 1 b is traced back to stabilization of the HOMO and to a Coulomb...

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Bibliographic Details
Published inZeitschrift für Naturforschung. B, A journal of chemical sciences Vol. 36; no. 4; pp. 492 - 497
Main Authors Gleiter, Rolf, Bartetzko, Richard
Format Journal Article
LanguageEnglish
Published Verlag der Zeitschrift für Naturforschung 01.04.1981
Subjects
MNDO Calculations
Structural Isomers
Transannular Interactions
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Summary:Part of the potential surface of S N⊖ has been investigated using the MNDO method. It is found that the cis-trans isomer 1b is more stable by 20-30 kJ/mol than the trans-trans isomer (1 c) and the cis-cis isomer (1 a). The stability of 1 b is traced back to stabilization of the HOMO and to a Coulomb attraction. For S (2) the MNDO calculations favour those isomers (2a and 2b) with two sickle-like arrangements for the same reasons. For S e (3) only one isomer (3a) is favoured due to the stabilization of the HOMO. The similarity in the transannular interaction present in 1-3 and that in trithiapentalenes and related compounds is pointed out. The PE spectrum of 2 has been reinvestigated. The first five bands can be interpreted by comparison between the measured ionization potentials and the calculated (MNDO) orbital energies.
ISSN:0932-0776
1865-7117
DOI:10.1515/znb-1981-0418