A Study of 1-Methylbenzotriazole (MEBTA) Using Quantum Mechanical Calculations and Vibrational, Electronic, and Nuclear Magnetic Resonance Spectroscopies.

Infrared, Raman, UV-VIS, 1H and 13C NMR spectroscopic properties of 1-Methylbenzotriazole (MEBTA) are reported using experimental and computational methods. Density functional theory (DFT) using various functional and basis sets was employed to model the experimental data. The experimental vibrational and NMR data were in very good agreement with the DFT predictions. The 6-311+G(d,p) basis set was found to be adequate for this study in conjunction with the B3LYP, BP86, and CAM-B3LYP functionals. The effects of the solvation of MEBTA in various solvents were also investigated using UV-VIS experiments and calculations. The time-dependent DFT results qualitatively agree with the UVVIS experimental data and are consistent with π*←π transitions. [ABSTRACT FROM AUTHOR]