13 December 2020 1 5K Report

Hi. I have two questions about uv-vis absorption and tddft.

1. Is there any correlation between the kind of functional group(i.e. EDG or EWG) on benzene ring and uv-vis absorption? (For example, EDG induced blue-shift or something..)

2. I calculated nitrobenzene and phenol as tddft, and both of them red shifted compared to benzene. If there is the correlation, then how can I interpret this tddft result?

Thank you.

Similar questions and discussions