Molecular enthalpies 3: Ground-state thermodynamic and computed enthalpies of the valence isomers of benzene |
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| Authors: | Donald W. Rogers Francis J. McLafferty Wei Fang Yang Qi |
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| Affiliation: | (1) The Brooklyn Center, Long Island University, Brooklyn, New York;(2) The Brooklyn Center, Long Island University, 11201 Brooklyn, New York |
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| Abstract: | This paper is a study of benzene, Dewar benzene, benzvalene, [3]prismane, and 3,3 -bicyclopropenyl by the MM2, MM3, MNDO, AM1, and PM3 calculational methods. Comparisons are made with experimental results and ab initio molecular orbital calculations from the literature. |
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| Keywords: | Molecular mechanics semiempirical MO calculations enthalpies of formation benzene valence isomers |
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