Open Access
Low-Symmetry Phthalocyanines Bearing Carboxy-Groups: Synthesis, Spectroscopic and Quantum-Chemical Characterization
Publication type: Journal Article
Publication date: 2022-01-14
PubMed ID:
35056834
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
Abstract
The synthesis and characterization of A3B-type phthalocyanines, ZnPc1–4, bearing bulky 2,6-diisopropylphenoxy-groups or chlorine atoms on isoindoline units “A” and either one or two carboxylic anchors on isoindoline unit “B” are reported. A comparison of molecular modelling with the conventional time dependent—density functional theory (TD-DFT) approach and its simplified sTD-DFT approximation provides further evidence that the latter method accurately reproduces the key trends in the spectral properties, providing colossal savings in computer time for quite large molecules. This demonstrates that it is a valuable tool for guiding the rational design of new phthalocyanines for practical applications.
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GOST
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Bunin D. A. et al. Low-Symmetry Phthalocyanines Bearing Carboxy-Groups: Synthesis, Spectroscopic and Quantum-Chemical Characterization // Molecules. 2022. Vol. 27. No. 2. p. 524.
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Bunin D. A., Ndebele N., Martynov A. G., Mack J., Gorbunova Y. G., Nyokong T. Low-Symmetry Phthalocyanines Bearing Carboxy-Groups: Synthesis, Spectroscopic and Quantum-Chemical Characterization // Molecules. 2022. Vol. 27. No. 2. p. 524.
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RIS
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TY - JOUR
DO - 10.3390/molecules27020524
UR - https://doi.org/10.3390/molecules27020524
TI - Low-Symmetry Phthalocyanines Bearing Carboxy-Groups: Synthesis, Spectroscopic and Quantum-Chemical Characterization
T2 - Molecules
AU - Bunin, Dmitry A
AU - Ndebele, Nobuhle
AU - Martynov, Alexander G.
AU - Mack, John
AU - Gorbunova, Yulia G.
AU - Nyokong, Tebello
PY - 2022
DA - 2022/01/14
PB - MDPI
SP - 524
IS - 2
VL - 27
PMID - 35056834
SN - 1420-3049
ER -
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BibTex (up to 50 authors)
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@article{2022_Bunin,
author = {Dmitry A Bunin and Nobuhle Ndebele and Alexander G. Martynov and John Mack and Yulia G. Gorbunova and Tebello Nyokong},
title = {Low-Symmetry Phthalocyanines Bearing Carboxy-Groups: Synthesis, Spectroscopic and Quantum-Chemical Characterization},
journal = {Molecules},
year = {2022},
volume = {27},
publisher = {MDPI},
month = {jan},
url = {https://doi.org/10.3390/molecules27020524},
number = {2},
pages = {524},
doi = {10.3390/molecules27020524}
}
Cite this
MLA
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Bunin, Dmitry A., et al. “Low-Symmetry Phthalocyanines Bearing Carboxy-Groups: Synthesis, Spectroscopic and Quantum-Chemical Characterization.” Molecules, vol. 27, no. 2, Jan. 2022, p. 524. https://doi.org/10.3390/molecules27020524.