Abstract:DFT reactivity descriptors, the ultraviolet-visible spectra and hydrolysis mechanism of three cationic dyes (Malachite Green (MG), Brilliant Green (BG) and Ethyl Green (EG)) are performed with several exchange-correlation functional (global GGA, hybrids and rangeseparated). Using time-dependent density functional theory the theoretical ultravioletvisible absorption spectra of the three cationic dyes are obtained and obey the trend for the λ max : GGA > hybrid > range-separated functional. Thanks to the transit… Show more
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