Add time:07/16/2019         Source:sciencedirect.com

Herein, solubility of 2-Methyl-1,3-benzothiazol-5-amine molecule is studied at different alcohol concentrations and at different temperatures in water-ethanol solvents using NMR spectroscopy. The hydrogen bonds between title molecule and solvent molecules, bond lengths, energy values and 13C, 15N NMR chemical shifts of the title molecule were calculated using B3LYP/6-311++G(d,p) basis set. In addition, experimental results are supported by theoretical results. Alcohol concentrations and different temperatures dramatically affected 15N NMR spectra. At low concentrations and different temperatures more shift toward higher magnetic area region were observed in the 15N NMR chemical shift values of the nitrogen atom (N15). In addition, this shift affects the carbon atoms neighbor to nitrogen atom as well as the nitrogen atom itself, thereby causing the chemical shift values of these atoms to change. This is because of the hydrogen bonds between nitrogen atom of title molecule and ethanol and water molecules. It has also been observed that the number of hydrogen bonds remains constant in higher solvent concentration values.

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