The σ-Hole Coulombic Interpretation of Trihalide Anion Formation

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Timothy ClarkPeter Politzer

Abstract

It is shown that the interactions of dihalogen molecules XY with halide anions Z- to form trihalide anions (XYZ)- can be satisfactorily described as Coulombic, involving the σ-holes on the atoms Y, but only if polarization is taken into account. We have approximated the polarizing effect of the halide anion Z- by means of a unit negative point charge. The CCSD/aug-cc-pVTZ computed interaction energies ΔE correlate well with the most positive electrostatic potentials associated with the induced σ-holes over a ΔE range of -12 to -63 kcal mol-1 . The (XYZ)- anions are more stable when the central atom is the largest, as has been observed, because the central atom is then the most polarizable, making the electrostatic potential associated with its σ-hole more positive.

References

Nov 13, 2004·Journal of the American Chemical Society·Benoît Braïda, Philippe C Hiberty
Apr 29, 2008·Journal of Molecular Modeling·Jane S MurrayPeter Politzer
Jun 30, 2012·Chemical Communications : Chem Comm·Stefan M HuberIvan Infante
Jan 11, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Peter Politzer, Jane S Murray
Mar 2, 2013·Physical Chemistry Chemical Physics : PCCP·Peter PolitzerTimothy Clark
Feb 24, 2015·Journal of Molecular Modeling·Peter PolitzerTimothy Clark
Jun 30, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Antonio BauzáAntonio Frontera
May 14, 2013·Journal of Chemical Theory and Computation·Ahmed El KerdawyTimothy Clark
Jan 26, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Catharine EsterhuysenTimothy Clark

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Citations

Feb 9, 2019·Journal of Molecular Modeling·Ahmet TokatlıFatih Ucun
Mar 29, 2019·Journal of Molecular Modeling·Jane S Murray, Peter Politzer
Jun 30, 2019·Journal of Computational Chemistry·Stefano BorocciFrancesca Nunzi
Nov 17, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Peter Politzer, Jane S Murray
Jan 22, 2020·Journal of Computational Chemistry·Stefano BorocciFrancesca Nunzi
Jul 4, 2020·Journal of Computational Chemistry·Cecilia Gomez PechRémi Maurice
Nov 30, 2018·Physical Chemistry Chemical Physics : PCCP·Timothy ClarkPeter Politzer
Jul 1, 2020·Physical Chemistry Chemical Physics : PCCP·Prasanta Bandyopadhyay, Md Motin Seikh
Jan 27, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Arpita VaradwajPradeep R Varadwaj
Sep 4, 2019·Physical Chemistry Chemical Physics : PCCP·Pradeep R VaradwajPreston J MacDougall
Feb 11, 2021·Journal of Computational Chemistry·Fernando Jiménez-GrávalosAlexander S Novikov
Apr 21, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Wiktor ZierkiewiczSteve Scheiner
Apr 13, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jane S Murray, Peter Politzer
Jul 22, 2021·Physical Chemistry Chemical Physics : PCCP·Peter PolitzerTimothy Clark
May 27, 2020·Journal of Chemical Information and Modeling·Zhengdan ZhuWeiliang Zhu
Mar 28, 2019·The Journal of Physical Chemistry. a·Timothy Clark
Oct 28, 2019·The Journal of Physical Chemistry. a·Peter PolitzerTimothy Clark
Jun 12, 2019·Inorganic Chemistry·Changwei Wang, Yirong Mo
Apr 5, 2019·Journal of the American Chemical Society·Chao WangSason Shaik

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