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<p>Two new crystalline salts&#xa0;of <span>l</span>-cystine, [<span>l</span>-cystinium(2+) bis-iodide monohydrate (<span>l</span>-CsnH<sub>2</sub>)(I)<sub>2</sub>·H<sub>2</sub>O (<b>I</b>) and <span>l</span>-cystinium(2+) bis-triiodide (<span>l</span>-CsnH<sub>2</sub>)(I<sub>3</sub>)<sub>2</sub> (<b>II</b>)], were obtained and characterized structurally, by vibrational spectroscopy and their electronic structure by quantum chemical calculations (CASTEP Package) in the framework of density functional theory (DFT). The bandgap of (<b>II</b>) was also determined experimentally by diffuse reflectance spectroscopy. Both salts crystallize in the orthorhombic space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>. The composition and structure of (<b>I</b>) differ from those previously known chloride and bromide salts. A specific supramolecular anionic substructure was found in the structure of (<b>II</b>).</p>

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Preparation and characterization of l-cystinium(2+) bis-iodide monohydrate and l-cystinium(2+) bis-triiodide

  • 期刊论文

  • 发表日期：

    2025年4月11日

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  • Aram M. Petrosyan,
  • Gerald Giester,
  • Milena S. Petrosyan,
  • Vahram V. Ghazaryan,
  • Ashkhen L. Zatikyan

摘要

Two new crystalline salts of l-cystine, [l-cystinium(2+) bis-iodide monohydrate (l-CsnH2)(I)2·H2O (I) and l-cystinium(2+) bis-triiodide (l-CsnH2)(I3)2 (II)], were obtained and characterized structurally, by vibrational spectroscopy and their electronic structure by quantum chemical calculations (CASTEP Package) in the framework of density functional theory (DFT). The bandgap of (II) was also determined experimentally by diffuse reflectance spectroscopy. Both salts crystallize in the orthorhombic space group P212121. The composition and structure of (I) differ from those previously known chloride and bromide salts. A specific supramolecular anionic substructure was found in the structure of (II).