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Theoretical studies on the structure and spectroscopic properties of pseudohalides

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

Publisher
SP MAIK Nauka/Interperiodica
Year
2008
Tongue
English
Weight
176 KB
Volume
49
Category
Article
ISSN
0022-4766

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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