Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra.

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Alexander E PogoninArthur S Vashurin

Abstract

A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following substituents into the dipyrrin core; phenyl, 2-thiophenyl, 2-furanyl, 3-pyridinyl, 4-pyridinyl, 2-pyridinyl, and ethyl groups. The ground-state geometries of the unsubstituted Aza-BODIPY and 27 derivatives were computed at the PBE/6-31G(d) and CAM-B3LYP/6-31+G(d,p) levels of theory. The time-dependent density-functional theory (TDDFT) together with FC vibronic couplings was used to investigate their absorption and emission spectra.

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Methods Mentioned

BETA
X-ray

Software Mentioned

CAM
QTAIM ( Quantum Theory of Atoms in Molecules )
Chemcraft
AIMAll
PCM
Gaussian
CREST
CPCM
GausSum
XTB

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