Combined ab initio,electron diffraction,molecular mechanics and vibrational investigations of 1,1 -dimethyl-trans-2-decalone |
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Authors: | M. Askari G.H. Pauli W. Schubert Lothar Schäfer |
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Affiliation: | Chemistry Department, University of Arkansas, Fayetteville, Arkansas 72701 U.S.A. |
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Abstract: | The conformational behavior of 1,1'dimethyl-trans-2-decalone was studied by combined ab initio, electron diffraction, molecular mechanics and vibrational procedures, and the molecule was found to exist in a distorted all-chair ground state with average C-C, C-H and CO bond distances of rg = 1.543 Å ± 0.002, rg = 1.122 Å ± 0.007, and rg = 1.236 Å ± 0.012, respectively. The ab initio calculations were performed on an STO-3G minimal basis and are indicative of the growing usefulness of quantum-mechanical techniques in the study of medium-sized molecular systems. |
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