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ChemInform Abstract: Theoretical Studies on the Structure and Spectroscopic Properties of Pseudohalides

โœ Scribed by N. B. Okulik; A. H. Jubert; E. A. Castro

Publisher
John Wiley and Sons
Year
2009
Weight
15 KB
Volume
40
Category
Article
ISSN
0931-7597

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Molecular orbital calculations are reported on the structure and electronic properties of diphenyl sulfide using both semiempirical and ab initio methods. Neither the MNDO nor AM1 methods give satisfactory structures, but better results are obtained with the PM3 method. At the ab initio level, the 4