Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra
Autor: | Maria A Savenkova, Yuriy S. Marfin, Alexander E. Pogonin, Felix Y. Telegin, Artyom Y. Shagurin, Arthur S. Vashurin |
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Jazyk: | angličtina |
Rok vydání: | 2020 |
Předmět: |
Boron Compounds
Models Molecular Materials science Rotation Absorption spectroscopy absorption spectra Infrared Rays aza-BODIPY Molecular Conformation Pharmaceutical Science Electrons molecular structure Electronic structure 010402 general chemistry vibronic spectra Vibration 01 natural sciences Article Analytical Chemistry lcsh:QD241-441 lcsh:Organic chemistry 0103 physical sciences Drug Discovery Aza-bodipy Vibronic spectroscopy Molecule Computer Simulation Emission spectrum Physical and Theoretical Chemistry Coloring Agents Absorption (electromagnetic radiation) 010304 chemical physics Spectrum Analysis Organic Chemistry Time-dependent density functional theory 0104 chemical sciences Chemistry (miscellaneous) Quantum Theory Thermodynamics Molecular Medicine Physical chemistry quantum chemical calculations intramolecular rotation |
Zdroj: | Molecules Volume 25 Issue 22 Molecules, Vol 25, Iss 5361, p 5361 (2020) |
ISSN: | 1420-3049 |
DOI: | 10.3390/molecules25225361 |
Popis: | 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. |
Databáze: | OpenAIRE |
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