Multiwfn forum

corey.taylor

Member

Registered: 2018-04-05

Posts: 5

Kenny's Vα(r) h-bond descriptor

Hi guys. Just curious if there something similar to Peter Kenny's h-bond descriptor implemented in MWFN
(https://pubs.acs.org/doi/10.1021/ci9000234)? Seems only to be available in Gaussian. Maybe there's a superior acidity descriptor (e.g. Fukui index)?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,775

Website

Re: Kenny's Vα(r) h-bond descriptor

Kenny's h-bond descriptor is calculated as electrostatic potential (ESP) at a point beside a hydrogen. The ESP at a given point can be very easily obtained by main function 1 of Multiwfn, you just need to input the XYZ coordinate, which can be quickly manually measured in visualization program such as GaussView.

There are many other descriptors that related to H-bond acidity, such as Hirshfeld atomic charge, ESP at nucleus position of H without contribution of that nucleus. They can be easily calculated by Multiwfn, see Section 4.7.2 and 4.1.2 of Multiwfn manual, respectively. Also see Journal of Computational Chemistry, 39, 117 (2018), which discussed relationship between molecular acidity and many atomic descriptors, the information-theoretic quantity mentioned in this work can also be calculated by Multiwfn, see "Calculating information-theoretic quantities and some relevant quantities by Multiwfn" (//www.umsyar.com/multiwfn/res/Calcul … ltiwfn.pdf)

corey.taylor

Member

Registered: 2018-04-05

Posts: 5

Re: Kenny's Vα(r) h-bond descriptor

Absolutely awesome as usual, Tian. Cheers.