- Title
- MCD spectroscopy and TD-DFT calculations of magnesium tetra-(15-crown-5-oxanthreno)-phthalocyanine
- Creator
- Mack, John, Mkhize, Scebi, Safonoya, Evgeniya A, Gorbunova, Yulia G, Tsivadze, Aslan Yu, Nyokong, Tebello
- Subject
- To be catalogued
- Date
- 2016
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/240743
- Identifier
- vital:50867
- Identifier
- xlink:href="https://doi.org/10.1142/S1088424616500322"
- Description
- An analysis of the MCD spectroscopy and TD-DFT calculations of magnesium tetra-(15-crown-5-oxanthreno)-phthalocyanine is reported. This study provides a reassessment of an earlier study on the nature of the bands in UV-visible absorption spectra of magnesium and zinc tetra-(15-crown-5-oxanthreno)-phthalocyanine that was based on an analysis of TD-DFT calculations for a series of model complexes with the B3LYP functional. A detailed analysis of MCD spectral data and TD-DFT calculations with the CAM-B3LYP functional for the complete Mg(II) complex provides an additional insight into the optical properties and electronic structures of tetra-(15-crown-5-oxanthreno)-phthalocyanines. Thus, the bands in the Q-band region are reassigned as being due exclusively to the Q transition of Gouterman’s 4-orbital model, since intense pseudo-A1𝒜1 terms are observed in the MCD spectrum in a spectral region that had previously been assigned as charge transfer bands.
- Format
- computer, online resource, application/pdf, 1 online resource (9 pages), pdf
- Publisher
- World Scientific Publishing
- Language
- English
- Relation
- Journal of Porphyrins and Phthalocyanines, Mack, J., Mkhize, S., Safonova, E.A., Martynov, A.G., Gorbunova, Y.G., Tsivadze, A.Y. and Nyokong, T., 2016. MCD spectroscopy and TD-DFT calculations of magnesium tetra-(15-crown-5-oxanthreno)-phthalocyanine. Journal of Porphyrins and Phthalocyanines, 20(01n04), pp.505-513, Journal of Porphyrins and Phthalocyanines volume 20 number 01n04 p. 505 2016 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 of magnesium.pdf | 700 KB | Adobe Acrobat PDF | View Details |