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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
Fourteen-electron ring model and the anomalous magnetic circular dichroism of meso-triarylsubporphyrins
Journal of Physical Chemistry A, Volume 116, No. 15, Year 2012
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Description
The MCD spectra of meso-triarylsubporphyrins show a sign anomaly which is correlated with the acceptor properties of the aryl substituent. From the spectra, magnetic moments of the excited states are determined. In the context of a simplified orbital model, the sign change is attributed to the quenching of the magnetic moment of the LUMO by acceptor orbitals of the substituent. The actual calculation of this moment presents a major challenge to computational methods. It is shown that wave function techniques based on CASSCF underestimate the covalency effects that are responsible for the quenching. In contrast, a CI method based on DFT orbitals yields excellent results, which fully support the orbital model. © 2012 American Chemical Society.
Authors & Co-Authors
Nguyen, Minh Tho
Belgium, Leuven
Ku Leuven
Pierloot, Kristine
Belgium, Leuven
Ku Leuven
Ceulemans, Arnout
Belgium, Leuven
Ku Leuven
Mack, John
Japan, Sendai
Tohoku University
Kobayashi, Nagao
Japan, Sendai
Tohoku University
Statistics
Citations: 12
Authors: 5
Affiliations: 2
Identifiers
Doi:
10.1021/jp302623q
ISSN:
15205215