Multiwfn forum

pmcardle

Member

Registered: 2019-03-18

Posts: 11

plotting 3CHB or 3c4e bonds from NBO7W output

I can use Multiwfn to plot NBOs from NBO7W output. The NBO7W has detected a 3c4e bond. Is there any way get a plot of this?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: plotting 3CHB or 3c4e bonds from NBO7W output

It is in principle impossible. In NBO, the 3c-4e bond doesn't correspond to an orbital, but represented as resonance between A-B: C and A: B-C