Good day everyone,
I am working on Density Functional Theory studies with a very long structure. I need to identify the area with HOMO and LUMO energy. I have run the molecular orbital analysis after optimizing it in Gaussian with CAM-B3LYP level of theory. Through the analysis, I came to know that at one end of the structure is marked as HOMO energy region and another end of this long structure is marked as LUMO energy region. Is that possible to have output like this? Kindly please share me your experience or suggest me any literature which reports same situation as this. Thank you in advance.
Yes! That’s not something unusual, the best examples are metal complexes with MLCT or LMCT which one of HOMO and LUMO is localized on metal and the other one on ligand. Organic compounds show the same thing too.
I think your sturcture is consist of an electron donor and accepto units. HOMO localized on donor and LUMO would be localized on accepter unit.
Thank you your your replies Mr.Ashkan Karimi , Mr. Mushraf Hussain and Mr. Omar Al-Obaidi . Attached below is a visual for HOMO and LUMO, you may have a look on it as well. So, this HOMO-LUMO energy is being influenced by the charge transfer complex?
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