Molecular electrostatics for probing lone pair–π interactions

• DOI: 10.1039/c3cp53379d
• Publication Date: 2013-09-11T12:52:09Z
• Authors: Neetha Mohan; Cherumuttathu H. ...; Anmol Kumar; Shridhar R. Gadre
• Keywords: Lone pair; Electrostatics; Electron pair

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, negative minima in electrostatic potential (MESP) topography give location of electron localization MESP value at minimum (Vmin) quantifies character that region. Interactive behavior a bearing molecule with π-systems, such as hexafluorobenzene, 1,3,5-trinitrobenzene, 2,4,6-trifluoro-1,3,5-triazine 1,2,4,5-tetracyanobenzene explored within DFT brings out good correlation pair–π interaction energy (Eint) Vmin system. Such is found to be portrayed well Electrostatic Potential Intermolecular Complexation (EPIC) model. On basis precise minimum, prediction orientation an π-system possible majority cases studied.