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Structures and Electronic Absorption Spectra of a Recently Synthesised Class of Photodynamic Therapy Agents
Author(s) -
Quartarolo Angelo Domenico,
Russo Nino,
Sicilia Emilia
Publication year - 2006
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200501636
Subject(s) - density functional theory , hybrid functional , molecule , excitation , basis set , electronic structure , absorbance , singlet state , solvent , computational chemistry , valence (chemistry) , chemistry , singlet oxygen , absorption spectroscopy , time dependent density functional theory , band gap , solvent effects , molecular physics , materials science , atomic physics , physics , organic chemistry , optoelectronics , quantum mechanics , excited state , oxygen , chromatography
A theoretical study was performed on a novel class of boron‐containing molecules (various substituted tetraarylazadipyrromethenes), which show in vitro activity for application in photodynamic therapy. Geometric optimisation of the structures for the singlet and triplet electronic states was carried out on compounds in vacuo at the density functional level of theory, by employing the PBE0 hybrid functional and the split‐valence plus polarisation basis set. The absorbance properties in the UV‐visible region were examined by means of time‐dependent density functional response theory, using the same functional as mentioned above. To evaluate the influence of the solvent on the excitation energies, the continuum polarisable model was applied. Calculated electronic excitations, such as those regarding the Q‐like band, were found to be in good agreement (within 0.01–0.1 eV) with experimental values and experimental trends on changing both the substituents and solvent.