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Theoretical investigations of the structures and properties of molybdenum-based sulfide catalysts

✍ Scribed by Mingyong Sun; John Adjaye; Alan E Nelson

Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
449 KB
Volume
263
Category
Article
ISSN
0926-860X

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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