The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues.
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.
['Schlachter|Adrien|A|0000-0001-5215-8908', 'Fleury|Alexandre|A|', 'Tanner|Kevin|K|0000-0001-7974-4958', 'Soldera|Armand|A|', 'Habermeyer|Benoit|B|', 'Guilard|Roger|R|', 'Harvey|Pierre D|PD|']
D001896:Boron Compounds D000077318:Density Functional Theory D005456:Fluorescent Dyes D008958:Models, Molecular D015394:Molecular Structure
BODIPY DFT TDFT