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maziar

Member

Registered: 2018-08-22

Posts: 8

Physical relevance of ESP variances and charge balance

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,774

Website

Re: Physical relevance of ESP variances and charge balance

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

maziar

Member

Registered: 2018-08-22

Posts: 8

Re: Physical relevance of ESP variances and charge balance

Thanks! I really appreciate that.

Last edited by maziar (2018-12-14 07:29:31)