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Molecular Similarity II pp 27–43Cite as

Mapping of molecular electric potentials and fields

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Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 174))

Abstract

An overview of earlier work on electric potentials and fields with emphasis on the latter, where these quantities have been used to compare molecular binding properties, is presented. Electric field maps of different types of molecules were calculated using optimized geometries, Mulliken charges and the probe point dipole method. The computed electric fields and experimentally observed hydrogen bonding parameters (α and β) are found to be correlated. It shows that electric field can be used as a reliable descriptor of hydrogen bonding ability of atoms in molecules. The insight obtained by application of electric field mapping to different types of drugs as to their mechanisms of action is discussed.

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Authors and Affiliations

  1. Department of Physics, Banaras Hindu University, 221 005, Varanasi, India

    P. C. Mishra & Anil Kumar

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  1. P. C. Mishra
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  2. Anil Kumar
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Kali Das Sen

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© 1995 Springer-Verlag

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Mishra, P.C., Kumar, A. (1995). Mapping of molecular electric potentials and fields. In: Sen, K.D. (eds) Molecular Similarity II. Topics in Current Chemistry, vol 174. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-58672-5_22

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  • DOI: https://doi.org/10.1007/3-540-58672-5_22

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-58672-2

  • Online ISBN: 978-3-540-49040-1

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