DFT and TDDFT study of Al(III), Ga(III), In(III) porphyrazinates and their perhalogenated derivatives
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Institute of Nanotechnology Innovation, Rhodes University, PO Box 94, Makhanda, 6140 South Africa, South Africa
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Publication type: Journal Article
Publication date: 2024-06-11
scimago Q3
wos Q4
SJR: 0.228
CiteScore: 1.8
Impact factor: 0.9
ISSN: 10884246, 10991409
Abstract
The effect of perhalogenation (F, Cl) of porphyrazine macrocycle on the molecular structure, electronic and spectral properties of AlIII, GaIII and InIII complexes bearing axial pentafluorophenoxy (C6F5O) group was investigated by DFT and TDDFT methods. Interactions between the axial pentafluorophenoxy group and porphyrazine core were carried out using the Symmetry-Adapted Perturbation Theory (SAPT0) method. According to the calculation results, the nature of the metal atom and peripheral halogenation slightly affect the geometry parameters. Analysis of the simulated spectra showed a bathochromic shift of the Q-band for perchlorinated complexes which correlates with narrowing of the HOMO-LUMO gap.
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Vyalkin D. A. et al. DFT and TDDFT study of Al(III), Ga(III), In(III) porphyrazinates and their perhalogenated derivatives // Journal of Porphyrins and Phthalocyanines. 2024. Vol. 28. No. 09n10. p. A-G.
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Vyalkin D. A., Eroshin A. V., Otlyotov A. A., Minenkov Y., Finogenov D. N., Zhabanov Y. A., Stuzhin P. A. DFT and TDDFT study of Al(III), Ga(III), In(III) porphyrazinates and their perhalogenated derivatives // Journal of Porphyrins and Phthalocyanines. 2024. Vol. 28. No. 09n10. p. A-G.
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TY - JOUR
DO - 10.1142/s1088424624500226
UR - https://www.worldscientific.com/doi/10.1142/S1088424624500226
TI - DFT and TDDFT study of Al(III), Ga(III), In(III) porphyrazinates and their perhalogenated derivatives
T2 - Journal of Porphyrins and Phthalocyanines
AU - Vyalkin, Dmitriy A
AU - Eroshin, Alexey V
AU - Otlyotov, Arseniy A
AU - Minenkov, Yury
AU - Finogenov, Daniil N
AU - Zhabanov, Yuriy A.
AU - Stuzhin, Pavel A.
PY - 2024
DA - 2024/06/11
PB - World Scientific
SP - A-G
IS - 09n10
VL - 28
SN - 1088-4246
SN - 1099-1409
ER -
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@article{2024_Vyalkin,
author = {Dmitriy A Vyalkin and Alexey V Eroshin and Arseniy A Otlyotov and Yury Minenkov and Daniil N Finogenov and Yuriy A. Zhabanov and Pavel A. Stuzhin},
title = {DFT and TDDFT study of Al(III), Ga(III), In(III) porphyrazinates and their perhalogenated derivatives},
journal = {Journal of Porphyrins and Phthalocyanines},
year = {2024},
volume = {28},
publisher = {World Scientific},
month = {jun},
url = {https://www.worldscientific.com/doi/10.1142/S1088424624500226},
number = {09n10},
pages = {A--G},
doi = {10.1142/s1088424624500226}
}
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MLA
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Vyalkin, Dmitriy A., et al. “DFT and TDDFT study of Al(III), Ga(III), In(III) porphyrazinates and their perhalogenated derivatives.” Journal of Porphyrins and Phthalocyanines, vol. 28, no. 09n10, Jun. 2024, pp. A-G. https://www.worldscientific.com/doi/10.1142/S1088424624500226.
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