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The effects of solvation in the theoretical spectra of cationic dyes

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Abstract

We present a quantum-mechanical study on the solvent effects in the structure and electronic spectra of some cationic dyes: acridine orange, proflavine, safranine, neutral red, thionine and methylene blue. The geometry optimizations were carried out with the AM1 and DFT (with B3LYP functional) methods and the theoretical spectra of the dyes under study were obtained with Zindo time-dependent methods (TD–DFT and TD–HF). The solvation methodology adopted was the integral equation formulation (IEF) version of the polarizable continuum model (PCM).

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Authors and Affiliations

  1. Grupo de Química Quâtica, Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, Cx. Postal 780, 13560-970, São Carlos, Brazil

    P. Homem-de-Mello & A. B. F. da Silva

  2. Dipartimento di Chimica e Chimica Industriale, Universitá di Pisa, Via Risorgimento 35, 56122, Pisa, Italy

    B. Mennucci & J. Tomasi

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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 A. B. F. da Silva.

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Homem-de-Mello, P., Mennucci, B., Tomasi, J. et al. The effects of solvation in the theoretical spectra of cationic dyes. Theor Chem Acc 113, 274–280 (2005). https://doi.org/10.1007/s00214-005-0668-6

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  • DOI: https://doi.org/10.1007/s00214-005-0668-6

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