Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory
Abstract
This work studies the underlying nature of H‐bonds (HBs) of different types and strengths and tries to predict binding energies (BEs) based on the properties derived from wave function analysis. A total of 42 HB complexes constructed from 28 neutral and 14 charged monomers were considered. This set was designed to sample a wide range of HB strengths to obtain a complete view about HBs. BEs were derived with the accurate coupled cluster singles and doubles with perturbative triples correction (CCSD(T))(T) method and the physical components of the BE were investigated by symmetry‐adapted perturbation theory (SAPT). Quantum theory of atoms‐in‐molecules (QTAIM) descriptors and other HB indices were calculated based on high‐quality density functional theory wave functions. We propose a new and rigorous classification of H‐bonds (HBs) based on the SAPT decomposition. Neutral complexes are either classified as “very weak” HBs with a BE ≥ −2.5 kcal/mol that are mainly dominated by both dispersion and electrostatic interactions or as “weak‐to‐medium” HBs with a BE varying between −2.5 and −14.0 kcal/mol that are only dominated by electrostatic interactions. On the other hand, charged complexes are divided into “medium” HBs with a BE in the range of −11.0 to −15.0 kcal/mol, which are mainly dominated by electrostatic interactions, or into “strong” HBs whose BE is more negative than −15.0 kcal/mol, which are mainly dominated by electrostatic together with induction interactions. Among…
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