Ontology highlight
ABSTRACT:
SUBMITTER: Laine M
PROVIDER: S-EPMC5054050 | biostudies-literature | 2016 Nov
REPOSITORIES: biostudies-literature
Laine Marina M Barbosa Nuno A NA Wieczorek Robert R Melnikov Mikhail Ya MY Filarowski Aleksander A
Journal of molecular modeling 20161007 11
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, ortho-fluorophenol, 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 ...[more]