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AB Initio molecular orbital calculations on the si2h4molecule

✍ Scribed by R. Daudel; R.E. Kari; R.A. Poirier; J.D. Goddard; I.G. Csizmadia


Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
459 KB
Volume
50
Category
Article
ISSN
0022-2860

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Ab initio molecular orbital calculations
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Among some 2-substituted 4H-1,3,2-benzodioxaphosphorin 2-sulfides, the 2-OMe derivative has the sulfur atom mainly in the quasiequatorial position. On the other hand, the conformation in which the sulfur is quasiaxial is favored in the 2-NHMe and 2-Et derivatives. We have done ab initio molecular or