Abstract
The Vertical Excitation Energies of the two lowest energy excited electronic states of uracil and 5,fluoro-uracil have been computed in water and acetonitrile at the PCM/TD-DFT level by using four different density functionals and different PCM models. PBE0, LC-ωPBE, CAM-B3LYP, and M05-2X functionals provide similar results, and agree in predicting that a fluoro substituent stabilizes the spectroscopic state, a π → π∗ transition, with respect to the lowest energy dark excited state, with n → π∗ character. State-Specific PCM/TD-DFT calculations are confirmed to provide a more reliable estimate of solvent effect than Linear Response PCM/TD-DFT calculations. Finally, the energy difference between the excited electronic states noticeably depends on the size of the solute cavity used in the PCM calculations.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.