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.
| Identifer | oai:union.ndltd.org:unt.edu/info:ark/67531/metadc501272 |
| Date | 12 1900 |
| Creators | Palmer, Prem |
| Contributors | McAllister, Michael, Desiderato, Robert |
| Publisher | University of North Texas |
| Source Sets | University of North Texas |
| Language | English |
| Detected Language | English |
| Type | Thesis or Dissertation |
| Format | viii, 75 leaves: ill., Text |
| Rights | Public, Copyright, Copyright is held by the author, unless otherwise noted. All rights reserved., Palmer, Prem |
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