Synthesis, vibrational, electrostatic potential and NMR studies of (E and Z) 1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)triazene: Combined experimental and DFT approaches

•New triazene derivative have been synthesized.•The structures are determined by X-ray diffraction, NMR and FT-IR spectroscopy.•All experimental results compared with theoretical study.•Theoretical results are in good agreement with experimental data.

Using new experimental methods, 1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl) triazene, (CNPMPT) structure was synthesized in the laboratory. The structure has two E and Z conformational states that E is a more stable state than the Z. After synthesis of the structure, crystallization process was carried out and its chemical properties were investigated using experimental and theoretical methods. The structure has orthorhombic crystal system with space group equal to Pbca and its unit cell parameters comprise a = 7.0723 (9), b = 7.5333 (9), and c = 13.7138 (15). To further study and identify the structure, in addition to X-Ray diffraction, NMR and FT-IR analyses were also done on the structure. Then, the structure was discussed and studied using density functional theory (DFT) at the theory level B3LYP, B3PW91 and PBEPBE. The structural and thermodynamic parameters, electrostatic potential, corresponding Hirshfield surface, electrophilicity (ω), chemical potential (μ), chemical hardness (η) and max amount of electronic charge transfer (ΔNmax) were examined for this structure. The results showed that the experimental and theoretical results were very consistent.

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