Ab initio studies of structural features
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K. Siam; V. J. Klimkowski; J. D. Ewbank; Lothar Schäfer; C. Van Alsenoy
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Article
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1984
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John Wiley and Sons
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English
⚖ 412 KB
The structures and conformational energies of several conformations of propanoic acid, 2-methylpropanoic acid, and butanoic acid were determined by geometrically unconstrained ab initio gradient geometry refinement on the 4-21G level. The O=C-C-C torsional potentials of propanoic acid and butanoic a