Ground states of σ-bonded molecules. Part XII. MINDO/1 studies of inversion barriers, rotational barriers, tautomerism, and hydrogen bonding

Michael J. S. Dewar; Muthanna Shanshal

doi:10.1039/J19710000025

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Journal of the Chemical Society A: Inorganic, Physical, Theoretical

Issue 0, 1971

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Ground states of σ-bonded molecules. Part XII. MINDO/1 studies of inversion barriers, rotational barriers, tautomerism, and hydrogen bonding

Michael J. S. Dewar and Muthanna Shanshal

J. Chem. Soc. A, 1971, 25-29

DOI: 10.1039/J19710000025

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The MINDO/1 method has been used to study barriers to inversion of trivalent nitrogen, keto–enol tautomerism, and chelation by hydrogen bonding in enols from β-dicarbonyl compounds. The results seem to agree quite well with experiment.

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Journal of the Chemical Society A: Inorganic, Physical, Theoretical

Ground states of σ-bonded molecules. Part XII. MINDO/1 studies of inversion barriers, rotational barriers, tautomerism, and hydrogen bonding

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