- Title
- Spectroscopic investigations and theoretical calculations of DABCO induced xanthene bridged self-assembled zinc (II) porphyrin dimer
- Creator
- Xu, Li
- Creator
- Huang, Tingting
- Creator
- Liang, Xu
- Creator
- Mack, John
- Creator
- Harris, Jessica
- Creator
- Nyokong, Tebello
- Creator
- Li, Minzhi
- Creator
- Zhu, Weihua
- Subject
- To be catalogued
- Date Issued
- 2016
- Date
- 2016
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/240732
- Identifier
- vital:50866
- Identifier
- xlink:href="https://doi.org/10.1142/S1088424616500231"
- Description
- An in-depth study of the electronic structure of a 1,4-diazabicyclo[2.2.2]octane (DABCO) induced molecular self-assembled xanthene-bridged and amide-bonded porphyrin dimer is reported. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are used to identify trends in the optical spectroscopic properties. B3LYP geometry optimization predicts the formation of an almost perfectly eclipsed structure with respect to the two porphyrin rings with the analogous pyrrole nitrogens separated by 7.7–8.1 Å. The observed distinctive derivative-shaped band morphology of the pseudo-Faraday-A11 terms in the MCD spectra has been used to identify the main electronic Q and B-bands and to validate the TD-DFT calculations. The absence of a discernible splitting of the redox steps or a quenching of the fluorescence demonstrates that there is no significant exciton coupling between the two porphyrin rings.
- Format
- computer
- Format
- online resource
- Format
- application/pdf
- Format
- 1 online resource (9 pages)
- Format
- Publisher
- World Scientific Publishing
- Language
- English
- Relation
- Journal of Porphyrins and Phthalocyanines
- Relation
- Xu, L., Huang, T., Liang, X., Mack, J., Harris, J., Nyokong, T., Li, M. and Zhu, W., 2016. Spectroscopic investigations and theoretical calculations of DABCO induced xanthene bridged self-assembled zinc (II) porphyrin dimer. Journal of Porphyrins and Phthalocyanines, 20(05), pp.647-655
- Relation
- Journal of Porphyrins and Phthalocyanines volume 20 number 05 p. 647 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)
Nyokong, Tebello (Distinguished Professor)
RU DST/NRF SARChI for Medicinal Chemistry and Nanotechnology
RU Department of Chemistry
| Thumbnail | File | Description | Size | Format | |||
|---|---|---|---|---|---|---|---|
| View Details Download | SOURCE1 | Spectroscopic investigations and theoretical calculations of DABCO.pdf | 698 KB | Adobe Acrobat PDF | View Details Download |