- Title
- Trends in the TD-DFT calculations of porphyrin and phthalocyanine analogs
- Creator
- Mack, John
- Creator
- Stone, Justin
- Creator
- Nyokong, Tebello
- Subject
- To be catalogued
- Date Issued
- 2014
- Date
- 2014
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/193882
- Identifier
- vital:45402
- Identifier
- xlink:href="https://doi.org/10.1142/S108842461450045X"
- Description
- In 2005, Kobayashi and coworkers reported trends in the TD-DFT spectra of 17 Zn (II) porphyrinoids [J. Am. Chem. Soc. 2005; 127: 17697] that were analyzed using Michl's perimeter model as part of a study of the anomalous magnetic circular dichroism (MCD) spectroscopy of zinc tetraphenyltetraacenaphthoporphyrin. In recent years, it has become increasingly clear that TD-DFT calculations with the commonly used hybrid B3LYP exchange-correlation functional of the Gaussian software package are problematic in the B-band region of porphyrinoid spectra, since the degree of configurational interaction between the B and higher energy ππ* state appears to be significantly overestimated. The CAM-B3LYP functional is now often preferred for analyzing the optical properties of porphyrinoids, since it includes a long-range correction of the exchange potential, which incorporates an increasing fraction of Hartree–Fock (HF) exchange as the interelectronic separation increases, making it better suited for studying compounds where there is significant charge transfer in the electronic excited states. The trends in the TD-DFT calculations are reexamined with a wider range porphyrinoid compounds including several with pyrazino moieties and are found to provide a closer agreement with the experimental in the B-band region for complexes such as zinc tetraphenylporphyrin and phthalocyanine.
- Format
- computer
- Format
- online resource
- Format
- application/pdf
- Format
- 1 online resource (12 pages)
- Format
- Publisher
- World Scientific Publishing
- Language
- English
- Relation
- Journal of Porphyrins and Phthalocyanines
- Relation
- Mack, J., Stone, J. and Nyokong, T., 2014. Trends in the TD-DFT calculations of porphyrin and phthalocyanine analogs. Journal of Porphyrins and Phthalocyanines, 18(08n09), pp.630-641
- Relation
- Journal of Porphyrins and Phthalocyanines volume 18 number 08n09 p. 630 2014 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
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