Abstract
A new nitropyridine amino N-oxide derivative 2-[(4-nitropyridine-3-yl)amino]ethan-1-ol N-oxide was synthesized and its structural and optical properties were described. Its structure obtained from the X-ray diffraction (XRD) studies was related to the Infrared spectroscopy (IR), Raman spectroscopy (RS), electron Ultraviolet–Visible spectroscopy (UV–VIS) and emission spectra measurements. The experimental results were analyzed in terms of theoretical data obtained from quantum chemical Density Functional Theory (DFT) and Natural Bond Orbital (NBO) calculations. The 6-311G(2d,2p) basis set with the B3LYP functional was used to discuss its optimized structure and vibrational properties. Femtosecond excitation was used to recognize the depopulation mechanism of the electron excited states in the studied compound. It was found that the intermolecular interactions strongly influence the physicochemical properties and application of the new nitropyridine amino N-oxide derivative.
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