Multiwfn forum / Physical relevance of ESP variances and charge balance

Re: Physical relevance of ESP variances and charge balance

dummy@example.com (maziar) — Fri, 14 Dec 2018 07:29:14 +0000

Thanks! I really appreciate that.

Re: Physical relevance of ESP variances and charge balance

dummy@example.com (sobereva) — Wed, 12 Dec 2018 16:56:00 +0000

See e.g. Journal of Molecular Structure (Theochem), 301(1994) 55-64

Physical relevance of ESP variances and charge balance

dummy@example.com (maziar) — Fri, 07 Dec 2018 08:10:22 +0000

Hi,

On the page 315 of the following paper, it is stated, without any citation, that a large ESP variance and a charge balance close to 0.25 is indicative of the molecule being able to interact with other molecules through its positive or negative ESP regions:

T. Lu, F. Chen / Journal of Molecular Graphics and Modelling 38 (2012) 314–323

I was wondering what is the physics behind these statements and wether there are any reference papers that could explain or support these statements?

I would greatly appreciate any comments on this.

Thanks,

Maziar