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Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I)

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Abstract

It is well-established that many covalently-bonded atoms of Groups IV–VII have directionally-specific regions of positive electrostatic potential (σ-holes) through which they can interact with negative sites. In the case of Group VII, this is called “halogen bonding.” We have studied two series of molecules: the F3MX and, for comparison, the H3MX (M = C, Si and Ge; X = F, Cl, Br and I). Our objective was to determine how the interplay between M and X in each molecule affects the σ-holes of both, and consequently their interactions with the nitrogen lone pair of HCN. We find that the relative electronegativities of M and X are not sufficient to explain their effects upon each other’s σ-holes; consideration of charge capacity/polarizability (and perhaps other factors) also appears to be necessary. However the results do support the description of normal σ-hole interactions as being largely electrostatically-driven.

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Acknowledgments

The facilities at the University of Mauritius are acknowledged.

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Authors and Affiliations

  1. Computational Chemistry Group, Department of Chemistry, University of Mauritius, Reduit, Mauritius

    Ashwini Bundhun & Ponnadurai Ramasami

  2. CleveTheoComp, 1951 W. 26th Street, Cleveland, OH, 44126, USA

    Jane S. Murray & Peter Politzer

Authors
  1. Ashwini Bundhun
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  2. Ponnadurai Ramasami
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  3. Jane S. Murray
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  4. Peter Politzer
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Correspondence to Ponnadurai Ramasami.

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Bundhun, A., Ramasami, P., Murray, J.S. et al. Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I). J Mol Model 19, 2739–2746 (2013). https://doi.org/10.1007/s00894-012-1571-4

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  • DOI: https://doi.org/10.1007/s00894-012-1571-4

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