Journal
DYES AND PIGMENTS
Volume 181, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.dyepig.2020.108564
Keywords
Low-symmetry phthalocyanine; pi-extended macrocycles; UV-Vis spectroscopy; Simplified TD-DFT; NH-Tautomerism
Funding
- Russian Science Foundation [19-73-00332]
- Russian Science Foundation [19-73-00332] Funding Source: Russian Science Foundation
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Novel low-symmetry benzoannelated metal-free phthalocyanines of A(3)B-, 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 pi-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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