I would like to know how to interpretate the relationship between energy gap ∆E, calculated by DFT methods, and results of antibacteriel activity using disk diffusion methods of two compounds (comparative study)
It depends upon the bacteria and the material... Depends upon these... it may be favourable or unfavourable... This we may take as supportive result of anti bacterial or anti microbial activities. Thanks...
By the DFT analysis you can get the HOMO-LUMO gap value. Depending on the value you can have an idea about the reactivity of your compound. Then you can simultaneously do the molecular potential map analysis, which provides insight regarding the electrophilic and nucleophilic sites.
I hope this answer will be helpful.
With regards,
Chethan
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