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Abstract <p>5-Hydroxy-2-{[(propane-2-yl)iminio]methyl}phenolate with an empirical formula of C<sub>10</sub>H<sub>13</sub>NO<sub>2</sub> was synthesized by a reaction between 2,4-dihydroxybenzaldehyde and isopropyl amine in an aqueous ethanolic medium. The Schiff base compound was characterized by elemental analysis, IR spectroscopy, NMR, mass-spectrometry, thermogravimetry (TG), and single-crystal X-ray diffraction (XRD). The compound was crystalized in an orthorhombic crystal system with a space group of <i>Pna</i>2<sub>1</sub>. The azomethine functional group (–HC=N–) was confirmed by the band at 1638&#xa0;cm<sup>–1</sup> in its IR spectrum. The compound is thermally stable from 40-154&#xa0;°C losing only 0.2% of its weight. The thermogram indicated the absence of hydration or lattice water. The compound exhibits keto-enol tautomerism with a zwitterionic structure. The non-covalent interactions (NCI) were studied by various computational methods such as Hirshfeld surface analysis, NCI plot, and scatter plot (RDG&#xa0;vs&#xa0;sign (λ<sub>2</sub>)ρ). The major contributors to the Hirshfeld surface contacts are O⋯/H⋯O (21.5%) and C⋯/H⋯C (25.3%). The non-covalent interactions and the crystal parameters are: <i>a</i>&#xa0;=&#xa0;10.3839(9)&#xa0;Å, <i>b</i>&#xa0;=&#xa0;9.9442(8)&#xa0;Å), <i>c</i>&#xa0;=&#xa0;9.2223(8)&#xa0;Å, α&#xa0;=&#xa0;β&#xa0;=&#xa0;γ&#xa0;=&#xa0;90°, <i>Z</i>&#xa0;=&#xa0;4.</p>

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Synthesis, Crystal Structure, and Hirshfeld Analysis of a Novel Schiff Base Compound 5-Hydroxy-2-{[(Propan-2-yl)Iminio]Methyl}Phenolate

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • A. Ayyappan,
  • S. Arockiasamy

摘要

Abstract

5-Hydroxy-2-{[(propane-2-yl)iminio]methyl}phenolate with an empirical formula of C10H13NO2 was synthesized by a reaction between 2,4-dihydroxybenzaldehyde and isopropyl amine in an aqueous ethanolic medium. The Schiff base compound was characterized by elemental analysis, IR spectroscopy, NMR, mass-spectrometry, thermogravimetry (TG), and single-crystal X-ray diffraction (XRD). The compound was crystalized in an orthorhombic crystal system with a space group of Pna21. The azomethine functional group (–HC=N–) was confirmed by the band at 1638 cm–1 in its IR spectrum. The compound is thermally stable from 40-154 °C losing only 0.2% of its weight. The thermogram indicated the absence of hydration or lattice water. The compound exhibits keto-enol tautomerism with a zwitterionic structure. The non-covalent interactions (NCI) were studied by various computational methods such as Hirshfeld surface analysis, NCI plot, and scatter plot (RDG vs sign (λ2)ρ). The major contributors to the Hirshfeld surface contacts are O⋯/H⋯O (21.5%) and C⋯/H⋯C (25.3%). The non-covalent interactions and the crystal parameters are: a = 10.3839(9) Å, b = 9.9442(8) Å), c = 9.2223(8) Å, α = β = γ = 90°, Z = 4.