Abstract:
:Density functional theory and its time-dependent extension (DFT, TDDFT) were employed to establish the feasibility of using a series of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacenes (BODIPYs) in photodynamic therapy. Their absorption electronic spectra, singlet-triplet energy gaps, and spin-orbit matrix elements were computed and are discussed here. The effects of bromine substitution on the photophysical properties of BODIPY were elucidated. The investigated compounds were found to possess different excited triplet states that lie below the energy of the bright excited singlet state (S1 or S2), depending on the positions occupied by the bromine atoms. The computed spin-orbit matrix elements for the radiationless intersystem crossing Sn → Tm and the relative singlet-triplet energy gaps allowed the prediction of plausible nonradiative decay pathways for the production of singlet excited molecular oxygen, the key cytotoxic agent in photodynamic therapy. Graphical Abstract The photophysical properties affected by the presence of bromine atoms in different positions of a BODIPY core have been here elucidated. In particular it has been found that SOC values strongly depend on the position of heavy atoms into the BODIPY core, suggesting positions 1 and 7 as the best ones to enhance the ISC kinetics.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Ponte F,Mazzone G,Russo N,Sicilia Edoi
10.1007/s00894-018-3727-3subject
Has Abstractpub_date
2018-06-29 00:00:00pages
183issue
7eissn
1610-2940issn
0948-5023pii
10.1007/s00894-018-3727-3journal_volume
24pub_type
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