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<p>Organic–inorganic hybrid compounds have attracted significant attention as a versatile class of functional materials owing to their unique structural characteristics and tunable physicochemical properties. In this study, colorless and transparent single crystals of [N(C<sub>3</sub>H<sub>7</sub>)<sub>4</sub>]<sub>2</sub>ZnBr<sub>4</sub> were grown from an aqueous solution. Thermal analyses (differential scanning calorimetry, differential thermal analysis), powder X-ray diffraction (XRD), and optical microscopy revealed a phase transition (T<sub>C</sub>) at 395&#xa0;K, followed by decomposition and melting at 529 and 540&#xa0;K, respectively. From the single-crystal XRD experiment, crystallographic analysis indicates a monoclinic symmetry (space group C2/c), with the unit cell dimensions <i>a</i> = 33.1977 Å, <i>b</i> = 14.2615 Å, <i>c</i> = 15.1130 Å, and β = 110.3840°, and remains thermally stable up to approximately 521&#xa0;K. Solid-state nuclear magnetic resonance (NMR) results further support these findings: the <sup>1</sup>H and <sup>14</sup>N magic angle spinning (MAS) NMR chemical shifts show discontinuous changes near the T<sub>C</sub>, while the <sup>13</sup>C MAS NMR spectra exhibit variations in peak multiplicity, indicating a reduction in symmetry below the transition point. Moreover, the progressive line narrowing observed in the <sup>1</sup>H, <sup>13</sup>C, and <sup>14</sup>N spectra with increasing temperature reflects enhanced molecular motion, particularly reorientational dynamics associated with the T<sub>C</sub>.</p>

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Investigation on crystal structure, phase transition behavior, and structural geometries of organic-inorganic hybrid [N(C3H7)4]2ZnBr4

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  • 发表日期：

    2026年4月4日

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  • Huiyeong Ju,
  • Ae Ran Lim

摘要

Organic–inorganic hybrid compounds have attracted significant attention as a versatile class of functional materials owing to their unique structural characteristics and tunable physicochemical properties. In this study, colorless and transparent single crystals of [N(C3H7)4]2ZnBr4 were grown from an aqueous solution. Thermal analyses (differential scanning calorimetry, differential thermal analysis), powder X-ray diffraction (XRD), and optical microscopy revealed a phase transition (TC) at 395 K, followed by decomposition and melting at 529 and 540 K, respectively. From the single-crystal XRD experiment, crystallographic analysis indicates a monoclinic symmetry (space group C2/c), with the unit cell dimensions a = 33.1977 Å, b = 14.2615 Å, c = 15.1130 Å, and β = 110.3840°, and remains thermally stable up to approximately 521 K. Solid-state nuclear magnetic resonance (NMR) results further support these findings: the 1H and 14N magic angle spinning (MAS) NMR chemical shifts show discontinuous changes near the TC, while the 13C MAS NMR spectra exhibit variations in peak multiplicity, indicating a reduction in symmetry below the transition point. Moreover, the progressive line narrowing observed in the 1H, 13C, and 14N spectra with increasing temperature reflects enhanced molecular motion, particularly reorientational dynamics associated with the TC.