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Molecular orbital calculations on the conformers of dihydrodioxins and of the conformational energies of 2-alkyl-4H-1,3-dioxins

✍ Scribed by F. Freeman; H.N. Po; W.J. Hehre

Book ID
114143810
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
162 KB
Volume
503
Category
Article
ISSN
0166-1280

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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