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DFT molecular orbital calculations and natural bond orbital analysis of 1,2,7-thiadiazepane conformers

✍ Scribed by Haghdadi, Mina


Book ID
121325975
Publisher
Springer Vienna
Year
2013
Tongue
English
Weight
431 KB
Volume
144
Category
Article
ISSN
0026-9247

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Conformational analysis of 4h-1,3,2-benz
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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