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nikunjdu2024

Member

Registered: 2024-12-15

Posts: 1

Molecular Electrostatic Surface Potential

Dear Prof. Tian Lu,
I have calculated molecular electrostatic surface potential (MESP) of a small molecule using MultiWFN software and I got  that the +ve electrostatic potential value has been listed in surface minima and then visualized in VMD that also validates as lie in  +ve surface region. I have some question regarding this

1. Can surface minima have +ve electrostatic potential value ?
2. Why this +ve electrostatic potential value not listed in surface maxima ?
3. Can it be possible that the +ve electrostatic potential surface covers over the surface minima,which is  due to the lone pair of electrons?. Because the location of this +ve electrostatic surface minima  and the lone pair of electrons are exactly the same. But no minima has been observed due to lone pair.

Please answer as soon as possible
Thank You

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Molecular Electrostatic Surface Potential

I don't know what does "+ve" mean...