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Quantum chemical analysis of the energetics of the anti and gauche conformers of ethanol

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Abstract

Ethanol displays two stable conformers, the classic anti (or trans) form and a gauche conformation in which the hydroxyl hydrogen points toward one of the methyl hydrogens. Surprisingly, the two forms have nearly equal energies, and in the vapor phase the gauche form predominates because of its twofold degeneracy. An analysis of the energetics of these conformers based on natural bond orbital analysis helps to explain the apparently anomalous near degeneracy of these conformers.

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Authors and Affiliations

  1. Department of Chemistry and Biochemistry, Utah State University, Logan, Utah, 84322-0300, USA

    Steve Scheiner

  2. Departments of Chemistry and Biochemistry, Wright State University, Dayton, Ohio, 45435, USA

    Paul G. Seybold

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  1. Steve Scheiner
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  2. Paul G. Seybold
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Correspondence to Steve Scheiner.

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Scheiner, S., Seybold, P.G. Quantum chemical analysis of the energetics of the anti and gauche conformers of ethanol. Struct Chem 20, 43–48 (2009). https://doi.org/10.1007/s11224-008-9395-7

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  • DOI: https://doi.org/10.1007/s11224-008-9395-7

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