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Molecular Structures and Rotational Potential Energy Surfaces of E and Z Geometrical Isomers of Propionaldehyde Oxime: ab Initio and DFT Studies

✍ Scribed by Kolandaivel, Ponmalai G.; Kuze, Nobuhiko; Sakaizumi, Takeshi; Ohashi, Osamu; Iijima, Kinya

Book ID
120651206
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
212 KB
Volume
101
Category
Article
ISSN
1089-5639

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Ab initio moIecular orbital cakulations ha\e been carried out on various structures of the LiAlF4 complex using minimal and extended basis sets. A C2v structure u ith two fluorines in the bridge was found to be more stable than structures with one and three fluorines in the bridge\_ Migration of the