Multiwfn forum

Fg

Member

Registered: 2023-12-26

Posts: 3

MESP at the nucleus (Vn) of a particular atom

Dear Tan Liu and users,

I am aware of previous discussions on the matter ("Let’s talk about how to calculate the “electrostatic potential of atoms” in chemical systems", //www.umsyar.com/641) but I would appreciate to have comments and directions to follow on the matter.

I have phosphine ligands that I would like to characterize both by MESP Vmin and MESP at the P atom. I would ike to mirror the work by Suresh and co-workers (10.1021/acsomega.7b00745 , doi/10.1021/ic1004243 ,  10.1007/s12039-016-1162-5).

Using Multiwfn I can easily calculate Vmin and localize it using the "Quantitative analysis of molecular surface"

"Output all properties at a point" from the Multiwfn main menu would also provide the "Total ESP without contribution from nuclear charge of atom" that corresponds to the definition of MESP at the nucleus as employed by Suresh and coworkers.

Could you confirm that these data would mirror those employd by Sureh and coworkers for Vmin and Vn?

Thank you,
Fab

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: MESP at the nucleus (Vn) of a particular atom

Dear Fab,

I just checked 10.1021/acsomega.7b00745, Vmin in this work refers to minimum of ESP in the whole 3D space, rather than on molecular surface, therefore "Quantitative analysis of molecular surface" is completely irrelevant.

You should use basin analysis module (main function 17) to locate minima of ESP and check their values, please read Section 4.17.3 of Multiwfn manual to understand how to perform this kind of analysis.

Best,

Tian

Fg

Member

Registered: 2023-12-26

Posts: 3

Re: MESP at the nucleus (Vn) of a particular atom

Dear Tian,
Thank you for your prompt reply and correction. Highly appreciated ! I will check on this.

Can you confirm as well that the Multiwfn "Total ESP without contribution from nuclear charge of atom" can be employed to reflect the ESP at a nucleus as they refer in the same article 10.1021/acsomega.7b00745 ?

Fab

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: MESP at the nucleus (Vn) of a particular atom

Dear Fab,

Yes, "Total ESP without contribution from nuclear charge of atom" corresponds to that data in your mentioned paper.

Tian

Fg

Member

Registered: 2023-12-26

Posts: 3

Re: MESP at the nucleus (Vn) of a particular atom

THank you, Tian. Highly appreciated. I tested  as you suggested the procdure reported in section 4.17.3 and had results similar to those in the referenced article for PH3. ?