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Non-hydrogen-Bonding Intramolecular Interactions: Important but Often Overlooked

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Practical Aspects of Computational Chemistry I

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Abstract

Our focus in this chapter is upon intramolecular noncovalent interactions, electrostatically driven, but not including hydrogen bonding. They often involve a positive σ-hole or π-hole on a covalently-bonded Group IV – VII atom, in conjunction with a negative site in the molecule. Examples are given involving NO2 groups, Si–O–N bond angles, and specific 1,3-Si—O, 1,4-S—O, 1,4-Se—O, 1,3-P—Cl and 1,4-C—O interactions. These examples demonstrate that intramolecular interactions can play significant roles in determining the structure of a molecule and also its reactive properties. This often involves stabilizing a particular conformation, but can also include markedly affecting bond lengths and/or angles. It is essential to take intramolecular interactions into account in trying to understand and predict molecular behavior, and furthermore to exploit them in designing new materials, in pharmacology, crystal engineering, etc.

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Authors and Affiliations

  1. CleveTheoComp, 1951 W. 26th Street, Cleveland, OH, 44113, USA

    Peter Politzer & Jane S. Murray

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  1. Peter Politzer
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  2. Jane S. Murray
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Correspondence to Peter Politzer .

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  1. Department of Chemistry, Jackson State University, 17910, P.O. Box 17910, 1400 Lynch St., Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Manoj K. K. Shukla

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Politzer, P., Murray, J.S. (2011). Non-hydrogen-Bonding Intramolecular Interactions: Important but Often Overlooked. In: Leszczynski, J., Shukla, M.K. (eds) Practical Aspects of Computational Chemistry I. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0919-5_16

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