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Ab Initio Study of the Thermal Isomerization of Tricyclo[3.1.0.0 2,6 ]hexane to ( Z , Z )-1,3-Cyclohexadiene through the ( E , Z )-1,3-Cyclohexadiene Intermediate

โœ Scribed by Davis, Steven R.; Nguyen, Kiet A.; Lammertsma, Koop; Mattern, Daniell L.; Walker, James E.


Book ID
126827331
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
135 KB
Volume
107
Category
Article
ISSN
1089-5639

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The ab initio electronic structure calculations at the MP2 and the Becke ลฝ . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q ลฝ . energies of the XH and XH X s C, Si, Ge