Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study
نویسندگان
چکیده
DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant (BG) Ethyl (EG)] are performed with several exchange–correlation functional (global GGA, hybrids range-separated). Using time-dependent density theory, theoretical absorption obtained obey trend for λmax: GGA > hybrid range-separated functional. Thanks to transition state barriers cation structures were in gas solution phase. It is shown that, these systems order: BG+ < MG+ EG2+ In two phases, CAM-B3LYP gives highest M06 lowest ones.
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2023
ISSN: ['1432-2234', '1432-881X']
DOI: https://doi.org/10.1007/s00214-022-02950-1