Computational Study of Noncovalent Interactions on Addition of Small Molecule Units With Benzenoid Aromatic Rings

Abstract

ABSTRACTExperimental and theoretical studies over the recent years have shown that noncovalent interactions play a crucial role in diverse chemical and biological processes. Noncovalent interactions have been recognized as significantly contributing towards stabilizing various supramolecular species. We have attempted to interpret computationally the nature of various noncovalent interactions between the aromatic surfaces of 6‐phenyl‐1,3,5‐triazine and biphenyl with polar as well as non‐polar molecules such as H2O, HCl, HF, CO2, and so forth and adding the inter‐aromatic rings π‐stacking, using the r2SCAN‐3c/DEF2‐mTZVPP model chemistry. Energy decomposition analysis with the SAPT method shows that the electrostatics and dispersion components play crucial roles in stabilizing these complexes whereas induction and polarization play minor roles.