Multiwfn forum

prasanta13

Member

Registered: 2018-12-30

Posts: 39

Partial Atomic Charge

In a Hydrogen bonded System (D-H...A ; D= Hydrogen bond donor, H= Hydrogen, A= Hydrogen bond acceptor) what will be the change (qualitatively) of partial atomic charge?
The question can also be read in other way,
When two monomers are attached with HB, what will be change of partial atomic charge of D, H and A with respect to their respective monomer?

Will the charge of D will increase or decrease in the HB complex than in the monomer?
Will the charge of A will increase or decrease in the HB complex than in the monomer?
Will the charge of H will increase or decrease in the HB complex than in the monomer?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Partial Atomic Charge

Answer of this question can be easily obtained by carrying out a simple wavefunction analysis for a model system, e.g. F-H...OH2 and then comparing the result with isolated monomers.