Non-covalent Interaction in Benzene and Substituted Benzene: A Theoretical Study

Publication date: Available online 23 March 2018 Source:Computational and Theoretical Chemistry Author(s): Chayanika Kashyap, Sabnam S. Ullah, Lakhya J. Mazumder, Ankur Kanti Guha Non-covalent interaction is believed to play a vital role in stabilizing various complex chemical species. Herein, we have undertaken a theoretical study to understand the nature and extent of non-covalent interaction between the aromatic surfaces of benzene and its substituted derivatives with hydrogen bond donors as well as lone pair containing molecules. Molecular electrostatic potential (MESP) calculation has been used to identify the attractive zones of the aromatic surface. Symmetry adopted perturbation theory (SAPT) calculations reveal that the stability of these interactions is dominated by both electrostatic as well as dispersion interaction. Non-covalent interaction plot (NCI) analysis provided the qualitative visualization of the interaction while quantum theory of atoms in molecules (QTAIM) proved the existence of this interaction through the formation of bond and cage critical points. Graphical abstract

Source: Computational and Theoretical Chemistry - March 24, 2018 Category: Chemistry Source Type: research