Hi all,
As far as I know, HOMO and LUMO energy levels of organic contaminants are direct involved in the mechanism of some applications such as SERS sensor, photocatalysis, or catalytic reduction. However, I had some trouble when finding reports that gave specific values for the HOMO and LUMO energy levels of organic contaminants. Therefore, how to search the HOMO and LUMO energy levels of some pesticides (Thiram, 4-nitrophenol, tricyclazole...) and antibiotics (chloramphenicol, amoxicillin...)?
Appreciate all answers!
You can perform (or ask theoretical chemists to) Hückel, DFT calculations...
Use Gaussian for theoretical calculation of HOMO - LUMO and energy gap.
You can use Gaussian or materials studio for optimization, then you can easily find HOMO-LUMO and energy gaps.
Dear Muhammad Asad ,
Thank you for your suggestion. Can you give more explanations for your method?
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