I want to show the overlap orbitals between two molecules (pi-pi) interacting with each other. I got overlap orbitals at homo-15, homo-20, homo-45 etc.
What software are you using? In case you want to include such result, be sure that experimental evidence support your prediction. Look at the energies of the parent fragments (orbitals) and correlate it to the resulting MO-15 MO-20 and MO45 energies. Look if that stabilize them. The problem of approaching two molecules is that DFT doesn't show you the induced multipoles. While EHMO simply tells you that orbitals overlap, an Efective Fragment MO analysis gives you a detailed picture of the energy and CT, dipoles...
Of course you can, once I calculated the coordinated complexes Cr(CO)5Ng, where Ng was noble gas, the d-p bonding between Ng and Cr was HOMO-18.
Hi, I am thankful to both Victor and Liu for replying. I want to know, are there any articles relevant to the orbitals with HOMO-20, HOMO-40 etc. reported for any Pi-Pi interacting systems or in any co-ordination compounds in the literature.
I saw some article that reported other MO orbitals as evidence for overlapping orbitals. unfortunately, I didn't find any, now, in my archive.
I saw a article with examples such as HOMO-20, when it was long long ago. But I recently submitted a paper (including a picture of bonding with HOMO-18, HOMO-20) to Chemical Communication, the referees didn't call in question such HOMO-20...
Thank you Liu for your valuable reply. I am very grateful to you. It helped me a lot in tracking the paper relative to the lower MO. I think my problem is solved. Once again thank you very much.
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