Quantum-Chemical and Experimental Study of Nitrazine Yellow on Silica Surface
Abstract
The article presents the results of a study on the spectral characteristics (UV-Vis region) of the indicator dye Nitrazine Yellow on the surface of organosilica materials. Experimental data are compared with the results of theoretical (quantum chemical) calculations. Several model scenarios were considered, in which the organosilica surface is represented by characteristic structural features, including isolated Si(OH) groups, vicinal Si(OH)–O–Si(OH) pairs, and geminal Si(OH)₂ groups.
Quantum-chemical calculations were carried out using ab initio Time-Dependent Density Functional Theory (TD-DFT), CAM-B3LYP functional and LANL2DZ basis set.
The results obtained indicate a satisfactory description of the influence of environmental effects on the absorption spectra of the three forms of nitrazine yellow over the silica surface.
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References
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