| 1 | Author
| Rolf Gleiter, Richard Bartetzko | Requires 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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| default:Reihe_B/36/ZNB-1981-36b-0492.pdf | | | Identifier
| ZNB-1981-36b-0492 | | | Volume
| 36 | |
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