Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study

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Description

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, AlH2, SiH3, PH2, SH, Cl. Studies were done at the Hartree-Fock (HF), Møller-Plesset (MP2), and Density Functional Theory (B3LYP) levels of theory using the 6-31G* basis set.

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viii, 75 leaves: ill.

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Palmer, Prem December 1997.

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This thesis is part of the collection entitled: UNT Theses and Dissertations and was provided by UNT Libraries to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 26 times . More information about this thesis can be viewed below.

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  • Palmer, Prem

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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, AlH2, SiH3, PH2, SH, Cl. Studies were done at the Hartree-Fock (HF), Møller-Plesset (MP2), and Density Functional Theory (B3LYP) levels of theory using the 6-31G* basis set.

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viii, 75 leaves: ill.

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UNT Theses and Dissertations

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  • December 1997

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  • March 9, 2015, 8:15 a.m.

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  • Dec. 11, 2015, 1:07 p.m.

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Citations, Rights, Re-Use

Palmer, Prem. Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study, thesis, December 1997; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc501272/: accessed October 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .