Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study Page: 2
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Palmer, Prem, Structures. Energetics and Reactions of Bisketenes -
An Ab Initio and Density Functional Theory Study. Master of Science
(Chemistry), December, 1997, 75 pp., 30 tables, 13 illustrations, references,
72 titles
The effect of varying substituents on structure and energies of
bisketenes was studied using ab initio methods. Effect of substituents on
ring closing reaction of bisketenes to the corresponding cyclobutenediones
'was also studied using ab initio methods. One or two of the following
substituents were used to study the effect of varying substituents: BH2, CH3,
NH2, OH, F, AiH2, SiH3, PH2, SH, Cl.Studies were done at the Hartree-Fock
(HF), Miller-Plesset (MP2), and Density Functional Theory (B3LYP) levels
of theory using the 6-31 G* basis set.
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Palmer, Prem. Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study, thesis, December 1997; Denton, Texas. (https://digital.library.unt.edu/ark:/67531/metadc501272/m1/2/: accessed March 29, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .