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#1 2019-06-27 15:45:15
- rph51@mnnit.ac.in
- Member
- Registered: 2019-06-27
- Posts: 2
QTAIM analysis
Hello Sir,
First I want to say thanks for your great work.
Here I am trying to analyze the bond character between Mg and B in B7Mg2 cluster, however, there is no bond critical point between Mg9 and B4. Please tell me, how can I explain bond character between Mg9 and B4. Here, I am attaching the image, and a text file of CP generated by Multiwfn, and also wfn file for same.
Thanking your kindness.
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#2 2019-06-27 15:48:43
- rph51@mnnit.ac.in
- Member
- Registered: 2019-06-27
- Posts: 2
Re: QTAIM analysis
please see this wfn file for above query
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#3 2019-06-30 11:59:03
Re: QTAIM analysis
First, please notice that you missed some CPs. Because this system is special, simply using options 2 and 3 in the topology analysis module to locate CPs is inadequate, you should also try options 4~6. After choosing options 2,3,4,5,6 in turn, and then generate bond paths by choosing option 8, finally you should be able to get below graph
When you have obtained above graph, it is expected all BCPs have been found, one reason is that in this case Poincare-Hopf relationship has been satisfied.
It is important to recognize that bonding between Mg and boron ring is unusual, you should not expect that BCP must occur between every pair of Mg-B.
In my opinion, BCP analysis is never suitable for charactering bonding between Mg and boron ring of this system, I highly suggest studying Mg-B interactions by means of other methods, for example, plotting ELF (or LOL or deformation density), plotting density difference between the boron ring and Mg2, examining fuzzy or Mayer bond order, examining atomic charges and so on
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