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
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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