Like the headings. It is fundamental phenomena that every chemist knows. But what's the origin of it in microscopic level?
Indeed, molecules with CT states can form favourable interactions with polar solvent comparing to apolar solvent. But the solvent needs time to rearrange with the molecules to form interaction after the transition happened. Then how would the CT transition energy in polar solvent get reduced at the first place?
Mr. Zhou,
You should perform DFT-MD or ab initioMD in solution using mixed-solvation approach. The CT can be evaluated using NBO, in particular E(2) stabilization energy term. Depending on the solvent polarity there is CT effect ca.12-50 kcal.mol-1.
Thanks for the answer! There will be stablization, indeed, between CT states and polar solvent. The problem is I can't picture the the timeline. The stablization happened after the transition, right? Then how is the transition stablized initially?
Sorry for my bad phrases.
Thank you a lot for this simulation! I think I got the point that the molecue has greater polarisation in the polar solvent at the first place.
Thanks a lot! Ms Ivanova
- Badges
- Science topic
- Similar topics
- Chemistry
- Sulfites
- Inorganic Chemistry