Multiwfn forum

Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com

You are not logged in.

#1 2018-06-27 16:39:22

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 194
Website

Using Multiwfn to calculate ELF-pi isosurface map for benzene (video)

See https://youtu.be/hy6m-cg3r4g

This 32s video briefly illustrates how to use Multiwfn to very easily plot ELF-pi isosurface map for benzene, see Section 4.5.3 and 3.100.22 of Multiwfn manual for more information. Multiwfn 3.5 is used.

Offline

#2 2018-12-20 07:51:16

Saran
Member
Registered: 2018-06-07
Posts: 5

Re: Using Multiwfn to calculate ELF-pi isosurface map for benzene (video)

Why the ELF values are always less in double bond than single bonds.?

i have done the electron localization function (ELF) analysis for my thioamide complexes. in the case of simple thioamide , C=S bond shows low elf value. after coordination of sulphur with metal ions the C-S bond (C-S-Cu-S-C) show higher elf value in complex.. why

Offline

#3 2018-12-20 08:16:56

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 194
Website

Re: Using Multiwfn to calculate ELF-pi isosurface map for benzene (video)

ELF is a three-dimension function, when you refer ELF value, you need to explicitly mention which point the ELF was calculated for, or how did you study the "ELF value".

Offline

Board footer

Powered by FluxBB