Synthesis, electronic structure and NH-tautomerism of novel mono- and dibenzoannelated phthalocyanines
Publication type: Journal Article
Publication date: 2020-10-01
scimago Q2
wos Q1
SJR: 0.680
CiteScore: 8.5
Impact factor: 4.2
ISSN: 01437208, 18733743
General Chemical Engineering
Process Chemistry and Technology
Abstract
Abstract Novel low-symmetry benzoannelated metal-free phthalocyanines of A3B-, ABAB- and AABB-types were synthesized by statistical condensation of phthalonitrile bearing bulky solubilizing groups (fragment A) and new naphthalonitrile with OH-terminated diethylene glycol anchors (fragment B). Comprehensive physical-chemical characterization of the synthesized macrocycles allowed to reveal the electronic effects associated with the extension of π-system. The interpretation of the observed effects was performed by theoretical calculations where simplified TD-DFT approach at CAM-B3LYP/6-31G(d) level was successfully used for the first time to predict excitation energies of Q-band region in UV–Vis spectra of low-symmetry phthalocyanines with errors not exceeding 0.03 eV. Altogether it allowed to identify the spectroscopic signatures of various tautomers including energy-unfavourable forms.
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8
Total citations:
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Citations from 2024:
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(25%)
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Yagodin A. V. et al. Synthesis, electronic structure and NH-tautomerism of novel mono- and dibenzoannelated phthalocyanines // Dyes and Pigments. 2020. Vol. 181. p. 108564.
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Yagodin A. V., Martynov A. G., Gorbunova Y. G., Tsivadze A. Synthesis, electronic structure and NH-tautomerism of novel mono- and dibenzoannelated phthalocyanines // Dyes and Pigments. 2020. Vol. 181. p. 108564.
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TY - JOUR
DO - 10.1016/j.dyepig.2020.108564
UR - https://linkinghub.elsevier.com/retrieve/pii/S0143720820310330
TI - Synthesis, electronic structure and NH-tautomerism of novel mono- and dibenzoannelated phthalocyanines
T2 - Dyes and Pigments
AU - Yagodin, A. V.
AU - Martynov, Alexander G.
AU - Gorbunova, Yulia G.
AU - Tsivadze, Aslan
PY - 2020
DA - 2020/10/01
PB - Elsevier
SP - 108564
VL - 181
SN - 0143-7208
SN - 1873-3743
ER -
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@article{2020_Yagodin,
author = {A. V. Yagodin and Alexander G. Martynov and Yulia G. Gorbunova and Aslan Tsivadze},
title = {Synthesis, electronic structure and NH-tautomerism of novel mono- and dibenzoannelated phthalocyanines},
journal = {Dyes and Pigments},
year = {2020},
volume = {181},
publisher = {Elsevier},
month = {oct},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0143720820310330},
pages = {108564},
doi = {10.1016/j.dyepig.2020.108564}
}