Journal
JOURNAL OF MOLECULAR MODELING
Volume 22, Issue 11, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-016-3108-8
Keywords
DFT; TD-DFT; BODIPY
Categories
Funding
- RFBR [16-03-00405]
- KNOW-9 grants
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A number of fluorescent dyes based on BODIPY (4,4'-difluoro-4-bora-3a, 4a-diaza-s-indacene) have been studied theoretically. This paper presents the results of calculations of these BODIPY dyes in their ground and excited states, performed using DFT and TD-DFT methods, respectively. The influences of N, N-dimethylaminobenzyl, orthofluorophenol, and methyl substituents as well as the solvent polarity on the positions of the absorption and emission bands of the dyes were analyzed. The computational data obtained in this work were compared to the corresponding experimental data. The trends in the experimental data were found to agree with those shown by the computational data. Differences between the potential curves obtained when using linearresponse (LR) and state-specific (SS) approaches for the ground and excited states are also reported.
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