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- Title
The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues.
- Authors
Schlachter, Adrien; Fleury, Alexandre; Tanner, Kevin; Soldera, Armand; Habermeyer, Benoit; Guilard, Roger; Harvey, Pierre D.; Wai-Yeung, Wong; Ryota, Sakamoto
- Abstract
The derivatives of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) are pivotal ingredients for a large number of functional, stimuli-responsive materials and therapeutic molecules based on their photophysical properties, and there is a urgent need to understand and predict their optical traits prior to investing a large amount of resources in preparing them. Density functional theory (DFT) and time-dependent DFT (TDDFT) computations were performed to calculate the excitation energies of the lowest-energy singlet excited state of a large series of common BODIPY derivatives employing various functional aiming at the best possible combination providing the least deviations from the experimental values. Using the common "fudge" correction, a series of combinations was investigated, and a methodology is proposed offering equal or better performances than what is reported in the literature.
- Subjects
DENSITY functional theory; INTRAMOLECULAR proton transfer reactions
- Publication
Molecules, 2021, Vol 26, Issue 6, p1780
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules26061780