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Ab initio and indo molecular orbital calculations of the geometries and electronic structures of substituted sulfines

✍ Scribed by Jan van Lierop; Ad van der Avoird; Binne Zwanenburg

Publisher: Elsevier Science
Year: 1977
Tongue: French
Weight: 557 KB
Volume: 33
Category: Article
ISSN: 0040-4020
DOI: 10.1016/s0040-4020(77)80012-4

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✦ Synopsis

Molecular orbital calculations are presented for the parent sulfine and some mono-and dihalogensubstituted sulfines, using ab initio and INDO methods. A partial geometry optimization was performed for nine different sulfines. Charge distributions, potential surfaces and dipole moments were calculated from the wave functions of the optimized geometries. Cis-trans interconversion barriers and electronic spectra are also given. The atomic charges of the S and O atoms are insensitive to substitutions at carbon, and substituents greatly influence the potential in the environment of the molecule. The implications of the results for the chemical behavior of sulfine derivates are briefly discussed and compared with experimental data.

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