Issue 5, 2002
From the journal:

Journal of Materials Chemistry

R. S. Iglesias,a   M. Segala,a   M. Nicolau,b   B. Cabezón,b   V. Stefani,*a   T. Torres*b  and  P. R. Livotto*a  

* Corresponding authors

a Instituto de Química, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves, 9500, Caixa Postal 15003, Porto Alegre, Brazil
E-mail: vstefani@iq.ufrgs.br, livotto@iq.ufrgs.br

b Dpto. de Química Orgánica, Universidad Autónoma de Madrid, Madrid, Spain
E-mail: tomas.torres@uam.es

Abstract

Semiempirical molecular orbital methods were used to simulate the molecular structure and electronic spectra of a series of triazolephthalocyanines (Tpcs). All molecular studies are in agreement with an aromatic macrocycle where a hypothetical substitution on both triazole and meso nitrogens of the core causes a partial breakdown in the Gouterman's four level model. Minor effects are predicted for the substitution in the isoindole subunit.

Comparison between the experimental and theoretical UV–VIS spectra of different metal substituted triazolephthalocyanines is also made.

Graphical abstract: Computational study of the geometry and electronic structure of triazolephthalocyanines

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Article information

DOI
https://doi.org/10.1039/B107790M
Article type
Paper
Submitted
29 Aug 2001
Accepted
30 Jan 2002
First published
20 Mar 2002

J. Mater. Chem., 2002,12, 1256-1261

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Computational study of the geometry and electronic structure of triazolephthalocyanines

R. S. Iglesias, M. Segala, M. Nicolau, B. Cabezón, V. Stefani, T. Torres and P. R. Livotto, J. Mater. Chem., 2002, 12, 1256 DOI: 10.1039/B107790M

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