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Environmental Effects on Molecular Structure and Properties pp 437–457Cite as

A New Empirical Intermolecular Potential Energy Function for Hydrogen Bonding: Application to the Gas Phase and Solid State of Carboxylic Acids and Alcohols

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Part of the book series: The Jerusalem Symposia on Quantum Chemistry and Biochemistry ((JSQC,volume 8))

Abstract

An empirical intermolecular potential energy function for carboxylic acids and alcohols has been derived for use in conformational energy calculations. The atom-atom interactions across the hydrogen bond include contributions from coulombic, dispersion, induction, polarization, repulsion, and a hydrogen bond shape function. The data used to refine the variable coefficients include electron diffraction structure of dimers of acetic and formic acids, intermolecular vibrational frequencies of dimers, gas-phase dipole moments, X-ray structures of crystalline carboxylic acids, thermodynamic dimerization and crystal lattice energy, and partial atomic charges from molecular orbital studies. Account is taken of charge migration upon formation of the hydrogen bond.

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Author information

Authors and Affiliations

  1. Dept. of Chemistry, Memphis State University, Memphis, Tenn, 38152, USA

    F. A. Momany

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  1. F. A. Momany
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Editor information

Editors and Affiliations

  1. Institut de Biologie Physico-Chimique (Fondation Edmond de Rothschild), Université de Paris, Paris, France

    Bernard Pullman

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© 1976 D. Reidel Publishing Company, Dordrecht-Holland

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Momany, F.A. (1976). A New Empirical Intermolecular Potential Energy Function for Hydrogen Bonding: Application to the Gas Phase and Solid State of Carboxylic Acids and Alcohols. In: Pullman, B. (eds) Environmental Effects on Molecular Structure and Properties. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, vol 8. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-1837-1_27

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  • DOI: https://doi.org/10.1007/978-94-010-1837-1_27

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-1839-5

  • Online ISBN: 978-94-010-1837-1

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