Singlet and triplet excited states of a series of BODIPY dyes as calculated by TDDFT and DLPNO-STEOM-CCSD methods

Aoussaj Sbai; Julien Guthmuller

doi:10.1039/d4cp02920h

Singlet and triplet excited states of a series of BODIPY dyes as calculated by TDDFT and DLPNO-STEOM-CCSD methods

Abstract

The singlet and triplet excited states of three iodine substituted BODIPY dyes differing by their substituent (-phenyl, -phenylOH and -phenylNO2) at the meso position of the BODIPY core (BOD) are investigated by (TDA)-TDDFT and DLPNO-STEOM-CCSD calculations. An assessment of hybrid (B3LYP and MN15) and double hybrid (SOS-PBE-QIDH and SOS-ωPBEPP86) exchange-correlation functionals is performed with respect to the DLPNO-STEOM-CCSD method for four types of transitions, namely πBOD → πBOD*, πPhenyl → πBOD*, πBOD → πPhenyl* and πBOD → σIodine*. It is found that MN15 and SOS-PBE-QIDH provide a balanced description of the excited states energies when compared to the DLPNO-STEOM-CCSD results. An investigation of the effects of solvent (dichloromethane), of the substituent and of geometrical relaxation in the excited states is then performed. In particular, the study discusses the possibility of populating charge transfer states (πPhenyl → πBOD* and πBOD → πPhenyl*) following photoexcitation in the first and second absorption bands in these systems.

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artykuły w czasopismach

Published in:

PHYSICAL CHEMISTRY CHEMICAL PHYSICS no. 26, pages 25925 - 25935,
ISSN: 1463-9076

Language:

English

Publication year:

2024

Bibliographic description:

Sbai A., Guthmuller J.: Singlet and triplet excited states of a series of BODIPY dyes as calculated by TDDFT and DLPNO-STEOM-CCSD methods// PHYSICAL CHEMISTRY CHEMICAL PHYSICS -Vol. 26,iss. 40 (2024), s.25925-25935

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