Structural, spectroscopic properties ant prospective application of a new nitropyridine amino N-oxide derivative: 2-[(4-nitropyridine-3-yl)amino]ethan-1-ol N-oxide

Patrycja Godlewska; Wojciech Sąsiadek; Edyta Kucharska; Paulina Ropuszyńska-Robak; Lucyna Dymińska; Jan Janczak; Radosław Lisiecki; Maciej Ptak; Jerzy Hanuza

doi:10.1016/j.saa.2023.123426

Structural, spectroscopic properties ant prospective application of a new nitropyridine amino N-oxide derivative: 2-[(4-nitropyridine-3-yl)amino]ethan-1-ol N-oxide

Spectrochim Acta A Mol Biomol Spectrosc. 2024 Jan 15:305:123426. doi: 10.1016/j.saa.2023.123426. Epub 2023 Sep 29.

Authors

Patrycja Godlewska¹, Wojciech Sąsiadek², Edyta Kucharska², Paulina Ropuszyńska-Robak², Lucyna Dymińska², Jan Janczak³, Radosław Lisiecki³, Maciej Ptak³, Jerzy Hanuza³

Affiliations

¹ Department of Bioorganic Chemistry, Faculty of Production Engineering, Wroclaw University of Economics and Business, Komandorska 118/120, 53 - 345 Wrocław, Poland. Electronic address: Patrycja.Godlewska@ue.wroc.pl.
² Department of Bioorganic Chemistry, Faculty of Production Engineering, Wroclaw University of Economics and Business, Komandorska 118/120, 53 - 345 Wrocław, Poland.
³ Division of Optical Spectroscopy, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-950 Wrocław, Poland.

PMID: 37806242
DOI: 10.1016/j.saa.2023.123426

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.

Keywords: Effects of femtosecond laser excitation; Electron absorption; Energy transfer mechanism; Excitation spectra; Luminescence; Pyridine amino N-oxide; Vibrational properties.