Abstract:
An 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.
