Gerald Giester, Vahram V. Ghazaryan, Ashkhen L. Zatikyan, Aram M. Petrosyan
{"title":"氨基酸的聚碘化物。","authors":"Gerald Giester, Vahram V. Ghazaryan, Ashkhen L. Zatikyan, Aram M. Petrosyan","doi":"10.1007/s11224-024-02291-8","DOIUrl":null,"url":null,"abstract":"<div><p>Two new salts of <span>l</span>-proline containing triiodide anions were obtained and investigated: (<span>l</span>-ProH···<span>l</span>-Pro)(I<sub>3</sub>) (I) and [(<span>l</span>-ProH)<sub>3</sub>(<span>l</span>-Pro)](I<sub>3</sub>)<sub>3</sub> (II). Both compounds crystallize in the polar monoclinic space group <i>P</i>2<sub>1</sub>. 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 [<span>l</span>-ProH···(<span>l</span>-Pro-H-<span>l</span>-Pro)···<span>l</span>-ProH], where (<span>l</span>-Pro-H-<span>l</span>-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.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1399 - 1409"},"PeriodicalIF":2.1000,"publicationDate":"2024-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-024-02291-8.pdf","citationCount":"0","resultStr":"{\"title\":\"Polyiodides of amino acids. l-proline triiodides\",\"authors\":\"Gerald Giester, Vahram V. Ghazaryan, Ashkhen L. Zatikyan, Aram M. Petrosyan\",\"doi\":\"10.1007/s11224-024-02291-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Two new salts of <span>l</span>-proline containing triiodide anions were obtained and investigated: (<span>l</span>-ProH···<span>l</span>-Pro)(I<sub>3</sub>) (I) and [(<span>l</span>-ProH)<sub>3</sub>(<span>l</span>-Pro)](I<sub>3</sub>)<sub>3</sub> (II). Both compounds crystallize in the polar monoclinic space group <i>P</i>2<sub>1</sub>. 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 [<span>l</span>-ProH···(<span>l</span>-Pro-H-<span>l</span>-Pro)···<span>l</span>-ProH], where (<span>l</span>-Pro-H-<span>l</span>-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.</p></div>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":\"35 5\",\"pages\":\"1399 - 1409\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-02-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s11224-024-02291-8.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11224-024-02291-8\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02291-8","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.
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