Multiwfn forum

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Exploring Nature and Predicting Strength of Hydrogen Bonds

Recently I and my coworkers published a paper named "Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energy and SAPT theory" (J. Comput. Chem., DOI: 10.1002/jcc.26068), I strongly believe this is a fairly important work, in which a large set of H-bond systems was collected, the nature of widespread of H-bonds was thoroughly analyzed by means of SAPT and wavefunction analysis, resulting in a novel and valuable classification of H-bonds. In addition, this work proposed a new equation for estimating H-bond binding energy purely based on electron density at bond critical point, the accuracy is evidently higher than the popular ΔE=V(BCP)/2 relationship proposed by Espinosa in 1998. I have updated the Multiwfn manual, in the Section 4.2.1, I illustrated how to use the new equation in my JCC paper to reliably predict binding energy of a typical H-bond.

I sincerely suggest all Multiwfn users who focus on weak interaction research pay attention to this work.