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dc.contributor.authorNeetha Mohan-
dc.contributor.authorSuresh, Cherumuttathu H-
dc.contributor.authorAnmol Kumar-
dc.contributor.authorGadre, Shridhar R-
dc.date.accessioned2016-10-28T10:21:26Z-
dc.date.available2016-10-28T10:21:26Z-
dc.date.issued2013-09-10-
dc.identifier.citationPhys.Chem. Chem. Phys., 2013, 15, 184en_US
dc.identifier.urihttp://hdl.handle.net/123456789/2487-
dc.description.abstractAn electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and p 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 p-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–p 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 p-system is possible in the majority of the cases studied.en_US
dc.language.isoenen_US
dc.publisherR .S .C. Publishingen_US
dc.titleMolecular electrostatics for probing lone pair–p interactionsen_US
dc.typeArticleen_US
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