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Issue 42, 2013
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Molecular electrostatics for probing lone pair–π interactions

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Abstract

An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and π deficient molecular systems. For electron-rich molecules, the negative minima in molecular electrostatic potential (MESP) topography give the location of electron localization and the MESP value at the minimum (Vmin) quantifies the electron-rich character of that region. Interactive behavior of a lone pair bearing molecule with electron deficient π-systems, such as hexafluorobenzene, 1,3,5-trinitrobenzene, 2,4,6-trifluoro-1,3,5-triazine and 1,2,4,5-tetracyanobenzene explored within DFT brings out good correlation of the lone pair–π interaction energy (Eint) with the Vmin value of the electron-rich system. Such interaction is found to be portrayed well with the Electrostatic Potential for Intermolecular Complexation (EPIC) model. On the basis of the precise location of MESP minimum, a prediction for the orientation of a lone pair bearing molecule with an electron deficient π-system is possible in the majority of the cases studied.

Graphical abstract: Molecular electrostatics for probing lone pair–π interactions

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Publication details

The article was received on 08 Aug 2013, accepted on 10 Sep 2013 and first published on 11 Sep 2013


Article type: Paper
DOI: 10.1039/C3CP53379D
Citation: Phys. Chem. Chem. Phys., 2013,15, 18401-18409
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    Molecular electrostatics for probing lone pair–π interactions

    N. Mohan, C. H. Suresh, A. Kumar and S. R. Gadre, Phys. Chem. Chem. Phys., 2013, 15, 18401
    DOI: 10.1039/C3CP53379D

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