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'Structural Isomers' in keywords Facet   section ZfN Section B  [X]
Facet   Publication Year 1981  [X]
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1Author    Rolf Gleiter, Richard BartetzkoRequires cookie*
 Title    The Structures of S4N e , S3N202 and S4N3 e  
 Abstract    Part of the potential surface of S4N e has been investigated using the MNDO method. It is found that the cis-trans isomer lb 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 S3N2O2 (2) the MNDO calculations favour those isomers (2a and 2b) with two sickle-like arrangements for the same reasons. For S4N3 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. 
  Reference    Z. Naturforsch. 36b, 492—497 (1981); received December 22 1980 
  Published    1981 
  Keywords    Structural Isomers, MNDO Calculations, Transannular Interactions 
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 TEI-XML for    default:Reihe_B/36/ZNB-1981-36b-0492.pdf 
 Identifier    ZNB-1981-36b-0492 
 Volume    36