- Title
- Low-Symmetry Phthalocyanines Bearing Carboxy-Groups
- Creator
- Bunin, Dmitry A, Ndebele, Nobuhle, Martynov, Alexander G, Mack, John, Gorbunova, Yulia G, Nyokong, Tebello
- Subject
- To be catalogued
- Date
- 2022
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/231262
- Identifier
- vital:49870
- Identifier
- xlink:href="https://doi.org/10.3390/molecules27020524" "
- Description
- 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.
- Format
- computer, online resource, application/pdf, 1 online resource (17 pages), pdf
- Publisher
- MDPI
- Language
- English
- Relation
- Molecules, Bunin, D.A., Ndebele, N., Martynov, A.G., Mack, J., Gorbunova, Y.G. and Nyokong, T., 2022. Low-Symmetry Phthalocyanines Bearing Carboxy-Groups: Synthesis, Spectroscopic and Quantum-Chemical Characterization. Molecules, 27(2), p.524, Molecules volume 27 number 2 p. 524 2022 1420-3049
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the MDPI Open Access Statement (https://www.int-res.com/journals/terms-of-use/)
- Rights
- Open Access
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Mack, John (Associate Prof)
RU DST/NRF SARChI for Medicinal Chemistry and Nanotechnology
Nyokong, Tebello (Distinguished Professor)
RU Department of Chemistry
SDG 03. Good Health and Well-Being
| Thumbnail | File | Description | Size | Format | |||
|---|---|---|---|---|---|---|---|
| View Details | SOURCE1 | Low-Symmetry Phthalocyanines Bearing Carboxy-Groups.pdf | 3 MB | Adobe Acrobat PDF | View Details |