New members of the family of l-cysteine-based nonlinear optical crystals-(l-CysH)I, (l-CysH)I·H2O and (l-CysH···l-Cys)I·0.5H2O

Author(s): V. V. Ghazaryan, Gerald Giester, V.S. Minkov, R.A. Apreyan, Elena Boldyreva, A.M. Petrosyan
Abstract: The salts formed in the l-cysteine–HI–H₂O system were studied. Three salts were obtained as single crystals, namely, anhydrous l-cysteinium iodide (l-CysH)I, l-cysteinium iodide monohydrate (l-CysH)I·H₂O and l-cysteinium···l-cysteine iodide hemihydrate (l-CysH···l-Cys)I·0.5H₂O, which is a new salt with dimeric cation. Crystal structures of all three salts were solved: anhydrous and hydrated iodides crystallize in the orthorhombic space group P2₁2₁2₁, whereas (l-CysH···l-Cys)I·0.5H₂O crystallizes in the monoclinic space group I2. The dimeric cation is formed by a very short O–H···O hydrogen bond with (O···O) of 2.436(3) Å. The crystal structures were compared with those of other crystalline l-cysteine halogenides l-CysH(l-CysH···l-Cys)F(F···HF), (l-CysH···l-Cys)Cl, (l-CysH···l-Cys)Br, (l-CysH)Br·H₂O (previously studied by us), and (l-CysH)Cl·H₂O (previously reported in literature). In addition to crystal structure analysis by X-ray diffraction techniques, infrared and Raman spectra were registered and discussed. Second harmonic generation characteristics by these iodides were measured for powders and compared with those reported for chlorides and bromides.
Organisation(s): Department of Mineralogy and Crystallography
External organisation(s): Max-Planck-Institut für Chemie (Otto-Hahn-Institut), National Academy of Sciences of the Republic of Armenia, Russian Academy of Sciences, Novosibirsk State University (NSU)
Journal: Journal of Molecular Structure
Volume: 1276
No. of pages: 11
ISSN: 0022-2860
DOI: https://doi.org/10.1016/j.molstruc.2022.134758
Publication date: 03-2023
Peer reviewed: Yes
Austrian Fields of Science 2012: 105116 Mineralogy, 105113 Crystallography
Keywords
ASJC Scopus subject areas: Analytical Chemistry, Spectroscopy, Inorganic Chemistry, Organic Chemistry
Portal url: https://ucrisportal.univie.ac.at/en/publications/aa1494a6-5b99-4c83-9169-8d0f98fd3fff

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