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Cationic dye dimers: a theoretical study

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Abstract

In this work we present a quantum-mechanical study on the structure and electronic spectra of three cationic dyes monomers and dimers: acridine orange (AO), proflavine (PF) and methylene blue (MB). The geometries were obtained from crystallographic data, the electronic properties were calculated with DFT (B3LYP functional) and the theoretical spectra were obtained with ZINDO. The solvation methodology adopted was the Integral Equation Formalism (IEF) version of the Polarizable Continuum Model (PCM). This study shows that the differences, even small, between optimized and crystal geometries are responsible for important spectral characteristics. Also, it indicates possible structures for interacting dimers.

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Authors and Affiliations

  1. Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Rua Santa Adélia, 166, CEP 09210-170, Santo André – SP, Brazil

    P. Homem-de-Mello

  2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126, Pisa, Italy

    B. Mennucci & J. Tomasi

  3. Grupo de Química Quântica, Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, C.P. 780, 13560-970, São Carlos – SP, Brazil

    A. B. F. da Silva

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  1. P. Homem-de-Mello
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  2. B. Mennucci
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  3. J. Tomasi
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  4. A. B. F. da Silva
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Correspondence to P. Homem-de-Mello.

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Homem-de-Mello, P., Mennucci, B., Tomasi, J. et al. Cationic dye dimers: a theoretical study. Theor Chem Account 118, 305–314 (2007). https://doi.org/10.1007/s00214-007-0261-2

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  • DOI: https://doi.org/10.1007/s00214-007-0261-2

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