Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study.

摘要: Chemical bonds are central to chemistry, biology, and allied fields, but still, the criterion characterize an interaction as a non-covalent bond has not been studied rigorously. Therefore, in this study, we have attempted by considering total of 85 model systems depicting different chemical comprising 43 42 other such covalent, ionic, coordinate bonds. The characterization done based on energy, energy decomposition analysis (EDA), NCI plot, topological properties electron density. values, analysis, plot give insights into full understanding strength its nature, they fail distinctively bond. Herein, special developed parameters Topological illustrate that values both ∇2ρ H(r) positive with value ρ < 0.03 a.u. [−G(r)/V(r)] ≥ 1.00 for increases up 0.06 negative if is partially covalent nature. G(r) suggests it dominates greater than 50% contribution, whereas contribution varies between 35 case which likely be very helpful comprehend ascertain well complex biological systems.