Dye incorporation in polyphosphate gels: synthesis and theoretical calculations

Materials Research

Jordan Del Nero²  André Galembeck¹  Sidicleia Bezerra Costa Silva¹  José Augusto Pereira Da Siva¹ 

[1] ,Universidade Federal do Pará Departamento de Física Belém PA ,Brazil

关键词: sol-gel;    electronic structure;    theoretical and experimental absorption spectra;    semiempirical;    malachite green;    crystal violet;   

DOI  :  10.1590/S1516-14392003000300006

来源: SciELO

【 摘 要 】

In this work we described theoretical calculations on the electronic structure and optical properties of the dyes crystal violet and malachite green based in semiempirical methods (Parametric Method 3 and Intermediate Neglect of Differential Overlap / Spectroscopic - Configuration Interaction) and the synthesis of a new hybrid material based upon the incorporation of these dyes in an aluminum polyphosphate gel network. The samples are nearly transparent, free-standing thick films. The optical properties of the entrapped dyes are sensitive to chemical changes within the matrix caused either by gel aging or external stimulli such as exposition to acidic and basic vapors that can percolate within the matrix. Our theoretical modeling is in good agreement with the experimental results for the dyes.

【 授权许可】

CC BY   
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