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#1 2020-11-22 04:58:00
- prasanta13
- Member
- Registered: 2018-12-30
- Posts: 41
Condensed to atom Fukui Function for pi-holes
Dear Users and Prof Tian,
For non-covalent interactions (especially the halogen bonding), the sigma-hole is the LEwis acid region, which can also be observed from the Fukui function for nucleophilic attack (f+). Its condensed to atom variant (fk+) can also be calculated from Multiwfn. However, is it possible to calculated the fk+ for the pi-holes or delta-holes?
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#2 2020-11-22 20:39:01
Re: Condensed to atom Fukui Function for pi-holes
There is no widely accepted definition of condensed Fukui function for pi/sigma-hole. However, Multiwfn is able to isolate and characterize local vdW surface corresponding to pi/sigma-hole, see Section 4.12.10 of Multiwfn manual, and it is illustrated in Section 4.12.4 that Multiwfn is able to calculate average Fukui function on local vdW surface corresponding to every atom. Therefore, it is also possible to calculate average Fukui function on the local surface of pi/sigma-hole, probably this idea is useful.
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