- Title
- MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer
- Creator
- Mack, John, Liang, Xu, Dubinina, Tatiana V, Tomilova, Larisa G, Nyokong, Tebello, Kobayashi, Nagao
- Subject
- To be catalogued
- Date
- 2013
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/232511
- Identifier
- vital:49998
- Identifier
- xlink:href="https://doi.org/10.1142/S1088424613500259"
- Description
- Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of an alkyl-substituted naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. An analysis of the MCD spectrum of the naphthalene-ring-bridged dimer relative to those of benzene-bridged compounds reported previously, demonstrates that there is a significantly weaker interaction between the two phthalocyanine rings. TD-DFT results obtained using the B3LYP functional with 6–31G basis sets were found to be problematic. Closer agreement with the experimental data is obtained when the CAM-B3LYP functional is used instead. The naphthalene-ring-bridged compound is found to be unsuitable for use as a photosensitizer for the formation of singlet oxygen, because the ΦT values are negligible.
- Format
- computer, online resource, application/pdf, 1 online resource (12 pages), pdf
- Publisher
- World Scientific Publishing
- Language
- English
- Relation
- Journal of Porphyrins and Phthalocyanines, Mack, J., Liang, X., Dubinina, T.V., Tomilova, L.G., Nyokong, T. and Kobayashi, N., 2013. MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. Journal of Porphyrins and Phthalocyanines, 17(06n07), pp.489-500, Journal of Porphyrins and Phthalocyanines volume 17 number 16n07 p. 489 2013 1099-1409
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the World Scientific Copyright and Permissions Statement (https://0-www.worldscientific.com.wam.seals.ac.za/page/permissions)
- Rights
- Closed Access
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Collections
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 | MCD spectroscopy and TD-DFT calculations.pdf | 892 KB | Adobe Acrobat PDF | View Details |