Structural and spectroscopic properties as well as prospective applications of 2-N-methylnitramino-5-methyl-4-nitropyridine and its N-oxide

被引：0

作者：

Kucharska, Edyta ^{[1
]}

Michalski, Jacek ^{[1
]}

Lorenc, Jadwiga ^{[1
]}

Dyminska, Lucyna ^{[1
]}

Lisiecki, Radoslaw ^{[2
]}

Hanuza, Jerzy ^{[2
]}

机构：

[1] Univ Econ & Business, Fac Prod Engn, Dept Bioorgan Chem, 118-120 Komandorska Str, PL-53345 Wroclaw, Poland

[2] Inst Low Temperatures & Struct Res, 2 Okolna Str, PL-50422 Wroclaw, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2024年 / 1302卷

关键词：

N-methylnitraminopyridine; Its N-oxide; Vibrational spectra; Electron properties; Luminescence; DFT calculations; FT-RAMAN SPECTRA; VIBRATIONAL-SPECTRA; MOLECULAR-STRUCTURE; X-RAY; IR; PYRIDINE; COMPLEXES; CRYSTAL; FLUORESCENCE; DERIVATIVES;

D O I：

10.1016/j.molstruc.2023.137401

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

New pyridine derivatives (2-N-methylnitramino-5-methyl-4-nitropyridine and its N-oxide) have been synthesized. The Fourier transform IR and Raman spectra have been recorded and observed vibrational bands were analysed using the DFT approach. UV-vis spectra were measured and compared to the emission data obtained using femtosecond excitation. The calculated singlet and triplet states and the HOMO-LUMO energy gap have been discussed and compared to experimental electronic absorption and emission spectra. Simulated vibrational and electronic spectra, as well as NBO data have been evaluated using the B3LYP/6-311G(2d,2p) approach. The vibrational characteristics of the methyl, nitro, and N-oxide chromophores have been reported along with their relation to the conformation of the molecules. The role and influence of the N-oxide group on electronic and spectroscopic properties were analysed. Possible applications of the studied methylnitramino-methyl-nitropyridine and its oxidised form have been proposed.

引用

页数：12

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