Dyes and Pigments, том 204, номер публикации: 110470

Meso-carbazole substituted porphyrin complexes: Synthesis and spectral properties according to experiment, DFT calculations and the prediction by machine learning methods

Тип документаJournal Article
Дата публикации2022-08-01
Elsevier
Elsevier
Название журналаDyes and Pigments
Квартиль по SCImago1
Квартиль по Web of Science
Импакт-фактор 20215.12
ISSN01437208, 18733743
General Chemical Engineering
Process Chemistry and Technology
Краткое описание
In this work, two porphyrins bearing [3,6-di-tert-butyl-carbazol-9-yl-benzoyloxy)]- (1) and [3,6-bis(3′,6′-di( tert -butyl)-9′H-carbazol)-9H-carbazolbenzoyloxy]phenyl (2) groups and their zinc (1Zn, 2Zn)/cobalt (1Co, 2Co) complexes were synthesized and studied by experimental and theoretical methods. The spectral parameters (UV–vis absorption/femtosecond transient absorption/fluorescence, IR, 1H NMR, mass spectra) of the compounds were observed. Their structure was also examined by the DFT method. The comparative study of the UV–vis spectra by the DFT/TDDFT calculation, and by the prediction of the Soret band maximum using machine learning methods , namely the consensus models based on the data of over 10000 porphyrin free bases and their complexes with metals was performed. The absorption maximum wavelength (Soret band) of porphyrins predicted with machine learning methods showed better agreement with the experimental data compared to the DFT/TDDFT calculation. The final consensus model is freely available at https://ochem.eu/article/145340 and can be used by the other researchers to obtain new functionalized porphyrins with desired optical properties. • New meso-carbazole substituted porphyrin complexes were synthesized. • They were characterized by UV–visible, infrared, fluorescence, transient absorption spectroscopy, and mass spectrometry. • Prediction of the Soret band maximum by DFT calculations and machine learning methods.
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1. Bichan N. G. и др. Meso-carbazole substituted porphyrin complexes: Synthesis and spectral properties according to experiment, DFT calculations and the prediction by machine learning methods // Dyes and Pigments. 2022. Т. 204. С. 110470.
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TY - JOUR

DO - 10.1016/j.dyepig.2022.110470

UR - http://dx.doi.org/10.1016/j.dyepig.2022.110470

TI - Meso-carbazole substituted porphyrin complexes: Synthesis and spectral properties according to experiment, DFT calculations and the prediction by machine learning methods

T2 - Dyes and Pigments

AU - Bichan, N.G.

AU - Ovchenkova, E.N.

AU - Ksenofontov, A.A.

AU - Mozgova, V.A.

AU - Gruzdev, M.S.

AU - Chervonova, U.V.

AU - Shelaev, I.V.

AU - Lomova, T.N.

PY - 2022

DA - 2022/08

PB - Elsevier BV

SP - 110470

VL - 204

SN - 0143-7208

ER -

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@article{Bichan_2022,

doi = {10.1016/j.dyepig.2022.110470},

url = {https://doi.org/10.1016%2Fj.dyepig.2022.110470},

year = 2022,

month = {aug},

publisher = {Elsevier {BV}},

volume = {204},

pages = {110470},

author = {N.G. Bichan and E.N. Ovchenkova and A.A. Ksenofontov and V.A. Mozgova and M.S. Gruzdev and U.V. Chervonova and I.V. Shelaev and T.N. Lomova},

title = {Meso-carbazole substituted porphyrin complexes: Synthesis and spectral properties according to experiment, {DFT} calculations and the prediction by machine learning methods},

journal = {Dyes and Pigments}

}

MLA
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Bichan, N. G., et al. “Meso-Carbazole Substituted Porphyrin Complexes: Synthesis and Spectral Properties According to Experiment, DFT Calculations and the Prediction by Machine Learning Methods.” Dyes and Pigments, vol. 204, Aug. 2022, p. 110470. Crossref, https://doi.org/10.1016/j.dyepig.2022.110470.