Magnetic circular dichroism spectroscopy and TD-DFT calculations of metal phthalocyanine anion and cation radical species-Reference-Cited by-同舟云学术

Magnetic circular dichroism spectroscopy and TD-DFT calculations of metal phthalocyanine anion and cation radical species

Published:2006-10 Issue:10 Volume:10 Page:1219-1237
ISSN:1088-4246
Container-title:Journal of Porphyrins and Phthalocyanines
language:en
Short-container-title:J. Porphyrins Phthalocyanines

Author:

Mack John¹²,Kobayashi Nagao²,Stillman Martin J.¹

Affiliation:

1. Department of Chemistry, University of Western Ontario, London, Ontario N6A 5B7, Canada

2. Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan

Abstract

The results of INDO/s and TD-DFT calculations for neutral ZnPc (−2), unligated [ ZnPc (−1)]+ and chloride anion ligated [( Cl ) ZnPc (−1)] cation radicals, the [ ZnPc (−3)]− radical anion and [ ZnPc (−4)]2− dianion species, performed on a set of B3LYP geometry optimizations are compared with magnetic circular dichroism spectral data. The two calculation methods predict spectra that are broadly similar. The TD-DFT calculations provide a significantly closer agreement with the experimental band centers in the UV region than was previously the case with INDO/s based calculations. The assignment of several key spectral features remains problematic, however, when band polarization information derived from magnetic circular dichroism spectroscopy is taken into consideration.

Publisher

World Scientific Pub Co Pte Lt

Subject

General Chemistry

Link

https://www.worldscientific.com/doi/pdf/10.1142/S1088424606000594

Reference8 articles.

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2. Band Deconvolution Analysis of the Absorption and Magnetic Circular Dichroism Spectral Data of ZnPc(-2) Recorded at Cryogenic Temperatures

3. Photochemical, electrochemical, and chemical formation of the .pi.-cation-radical species of magnesium phthalocyanine. Analysis of the absorption and MCD spectra of [MgPc(-1)].bul.+

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