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In addition to molecular graph, is it possible to get virial graph of a molecule or a coordination complex using Multiwfn?
Hi Tian
Thanks for your response. I calculated the coordinate number of metals and the results look highly erroneous. Even for experimentally known complexes with 18 coordination number (in host-guest complexes), the value which I got is 0. Is it what I doing something wrong or it's the limitation of connectivity index?
Thanks
Hi
I have to calculate hapticity and atom-atom energetic interactions in some host-guest complexes where a metal (M) cation is embedded in cyclophane cavity. I assume hapticity means coordination number of metal cations but not sure about atom-atom energetic interactions (we already carried out energy decomposition analysis and presented with the results but still was asked for this one). Moreover, I have to calculate electron localization function (ELF) in all the cases.
Do I need to calculate atom-atom energetic interaction and ELF for every individual M-C interaction? We assume the interactions in our system are weak based on some other results, so my understanding is that we should carry out the above-mentioned analysis just to see overall behaviour of metal cation inside the cyclophane cavity. Any explanation would be highly appreciated.
Moreover, we'll carry out these studies in Multiwfn. Except ELF, I would request explanation about how to carry out the study of coordination number and electron-electron energetic interaction in this software as there is a mentioning of these two properties in the manual but method not given.
Thanks a lot
Yasir
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