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A Computational Study of Conformations and Conformers of 1,3-Dithiane (1,3-Dithiacyclohexane)

✍ Scribed by Freeman, Fillmore; Le, Kelly Thuy

Book ID
120499131
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
564 KB
Volume
107
Category
Article
ISSN
1089-5639

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## Abstract __Ab initio__ molecular orbital theory with the 6‐31G(d), 6‐31G(d,p), 6‐31+G(d), 6‐31+G(d,p), 6‐31+G(2d,p), 6‐311G(d), 6‐311G(d,p), and 6‐311+G(2d,p) basis sets and density functional theory (BLYP, B3LYP, B3P86, B3PW91) have been used to locate transition states involved in the conforma