Multiwfn forum

JackButtler

Member

Registered: 2022-04-14

Posts: 1

Asking for a way to calculate total aromaticity index of the compound

Hello,

First, thanks for your lovely software, I really appreciate your work

When I need to calculate aromaticity index, I use MCBO which estimate it for each ring separately

I'm wondering if there is a way to calculate the total/mean aromaticity index of the whole compound?

Additionally, I use LOLLIPOP index to estimate pi-pi stacking for each ring

Is there too a way to calculate the total/mean LOLLIPOP index of the whole compound?

Sincerely

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Asking for a way to calculate total aromaticity index of the compound

There is no general way of defining total/mean aromaticity, and I don't think this is meaningful. For a system containing multiple rings, usually aromaticity of each local ring or extent of electron delocalization along specific paths is worth to study.

Also there is no something like total/mean LOLIPOP. Though in certain situations, probably it is useful to take average of LOLIPOP for all local rings if pi-pi stacking may simultaneously involve all of them.