Polyiodides of amino acids. l-proline triiodides

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-02-09 DOI:10.1007/s11224-024-02291-8

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

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Abstract

Two new salts of l-proline containing triiodide anions were obtained and investigated: (l-ProH···l-Pro)(I₃) (I) and [(l-ProH)₃(l-Pro)](I₃)₃ (II). Both compounds crystallize in the polar monoclinic space group P2₁. Crystal structure determinations showed that (I) contains a dimeric cation formed by an O-H···O hydrogen bond with an O···O distance of 2.458(4) Å, while (II) features a peculiar tetrameric cation [l-ProH···(l-Pro-H-l-Pro)···l-ProH], where (l-Pro-H-l-Pro) is a pseudocentrosymmetric dimer with a very short hydrogen bond with an O···O distance of 2.427 Å. Infrared spectra of both crystals were registered and interpreted based on their structures. Electronic band structures were determined by quantum chemical calculations. The CASTEP code was used to calculate the band structures, total and partial density of states (TDOS, PDOS). Bandgaps were also measured by the diffuse reflectance method.

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氨基酸的聚碘化物。

我们获得并研究了两种含有三碘阴离子的新 l-脯氨酸盐：(l-ProH---l-Pro)(I3) (I) 和 [(l-ProH)3(l-Pro)](I3)3 (II)。这两种化合物都在极性单斜空间群 P21 中结晶。晶体结构测定结果表明，(I) 含有一个由 O-H-O 氢键形成的二聚阳离子，其 O-O 间距为 2.458(4)埃，而(II)则具有奇特的四元阳离子[l-ProH---(l-Pro-H-l-Pro)---l-ProH]，其中(l-Pro-H-l-Pro)是一个假中心对称二聚体，具有非常短的氢键，O--O距离为2.427埃。电子能带结构是通过量子化学计算确定的。CASTEP 代码用于计算带状结构、总态密度和部分态密度（TDOS 和 PDOS）。此外，还采用漫反射方法测量了带隙。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.