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#1 2019-08-09 08:47:35

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?

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#2 2019-08-09 10:11:21

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,624
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

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