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• W4308649213 abstract "• 1,3-bis(4-ethylphenyl)triazene, an intermediate to various heterocycles synthesized • It crystallizes from ethanol in monoclinic I 2/a space group • Hirshfeld analysis confirms the significance of H-atom contacts in the packing. • Intermolecular N–H bonding are highly effective in stabilization of the structure • Hirshfeld analysis also confirms the significance of H-atom contacts in the packing A green synthesis of the novel symmetrical title molecule 1,3-bis(4-ethylphenyl)triazene ( 3 ) was achieved by self-coupling of 4-ethylaniline at room temperature via diazotization under 4.5-5.0 pH in water in excellent yield and purity. The structure of 3 was inferred by spectroscopic data, elemental analysis and corroborated by single crystal X-ray crystallography. It crystallizes in monoclinic I 2/a space group. In crystal structure, the intermolecular N–H···N hydrogen bonds link the molecules into infinite chains along the b-axis direction in which they are highly effective in the stabilization of the structure. The Hirshfeld surface analysis confirms the importance of H-atom contacts in establishing the packing. The large number of H ... H and H ... C/C ... H interactions suggest that van der Waals interactions and hydrogen bonding play the major roles in the crystal packing. The evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated via the dispersion energy contribution. The HOMO and LUMO energies are -0.19401 and -0.5546 respectively." @default.
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• W4308649213 date "2023-02-01" @default.
• W4308649213 modified "2023-09-27" @default.
• W4308649213 title "Green synthesis, X-ray crystallography, DFT and Hirshfeld analysis of C-2 symmetric 1,3-bis(4-ethylphenyl)triaz-1-ene" @default.
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• W4308649213 doi "https://doi.org/10.1016/j.molstruc.2022.134523" @default.
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