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Experimental and Theoretical Study of the Structure of 3-Arylidene-1-Pyrrolinium Salts 3-Arylidene-1-Pyrrolinium 盐结构的实验和理论研究
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-26 DOI: 10.1134/s0022476624070151
O. V. Zvereva, T. S. Rizbaeva, M. A. Shmelev, E. N. Zorina-Tikhonova, J. K. Voronina, I. L. Eremenko
{"title":"Experimental and Theoretical Study of the Structure of 3-Arylidene-1-Pyrrolinium Salts","authors":"O. V. Zvereva, T. S. Rizbaeva, M. A. Shmelev, E. N. Zorina-Tikhonova, J. K. Voronina, I. L. Eremenko","doi":"10.1134/s0022476624070151","DOIUrl":"https://doi.org/10.1134/s0022476624070151","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Molecular, crystal, and electronic structures of a series of 3-arylidene-1-pyrrolinium salts are studied. Trifluoroacetates and nitrates of a number of arylidene pyrrolines containing various substituents in the <i>para-</i>position of the arylidene fragment are analyzed. It is shown that the organic cations have a virtually planar molecular structure that is quite easily distorted due to the mobility of the C–C single bond. Varying the substituent in the arylidene pyrroline structure affects insignificantly the geometric and electronic characteristics of the studied compounds. The nature of the anion has almost no effect on the molecular and electronic structure. In all cases, the crystal packing of the studied compounds is mainly due to the hydrogen bonds and non-covalent interactions involving the π-system and the presence of halogen atoms.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141772435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Crystal Structure of New Hydrated Lead Selenite Nitrate Pb4(SeO3)3(NO3)2·2H2O 新型水合亚硒酸铅 Pb4(SeO3)3(NO3)2-2H2O 的合成与晶体结构
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-26 DOI: 10.1134/s002247662407014x
O. I. Siidra, V. Yu. Grishaev
{"title":"Synthesis and Crystal Structure of New Hydrated Lead Selenite Nitrate Pb4(SeO3)3(NO3)2·2H2O","authors":"O. I. Siidra, V. Yu. Grishaev","doi":"10.1134/s002247662407014x","DOIUrl":"https://doi.org/10.1134/s002247662407014x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The synthesis and crystal structure of new hydrated lead selenite nitrate Pb<sub>4</sub>(SeO<sub>3</sub>)<sub>3</sub>(NO<sub>3</sub>)<sub>2</sub>·2H<sub>2</sub>O (<b>1</b>) are reported. The crystal structure of <b>1</b> (<span>(Pbar{1})</span>, <i>a</i> = 7.2590(2) Å, <i>b</i> = 7.6454(2) Å, <i>c</i> = 14.7293(4) Å, α = 84.386(2)°, β = 78.311(2)°, γ = 83.643(2)°, <i>V</i> = 793.18(4) Å<sup>3</sup>, <i>R</i><sub>1</sub> = 3.1%) belongs to a new structure type. It is based on a porous framework composed of [Pb<sub>4</sub>(SeO<sub>3</sub>)<sub>3</sub>]<sup>2+</sup> layers strongly bound via nitrate anions. Water molecules are located in the channels. Stereochemically active electron pairs of SeO<sub>3</sub><i>E</i> groups are directed toward each other. The structure of <b>1</b> is compared with similar architectures involving Pb<sup>2+</sup> and Se<sup>4+</sup> cations.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141772447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A New Heteroleptic Complex of Nitrosyl Ruthenium with Ethylenediamine and the NO–Ru–F Trans-Coordinate: Synthesis, Structure, and Photoinduced Linkage Isomerization 亚硝基钌与乙二胺和 NO-Ru-F 反式配位的新型异性配合物：合成、结构和光诱导连接异构化
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-26 DOI: 10.1134/s0022476624070114
A. O. Brovko, N. V. Kuratieva, V. A. Emelyanov, D. P. Pishchur, G. A. Kostin
{"title":"A New Heteroleptic Complex of Nitrosyl Ruthenium with Ethylenediamine and the NO–Ru–F Trans-Coordinate: Synthesis, Structure, and Photoinduced Linkage Isomerization","authors":"A. O. Brovko, N. V. Kuratieva, V. A. Emelyanov, D. P. Pishchur, G. A. Kostin","doi":"10.1134/s0022476624070114","DOIUrl":"https://doi.org/10.1134/s0022476624070114","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A new method is proposed to synthesize ethylenediamine complex [RuNO(en)<sub>2</sub>OH]I<sub>2</sub> from K<sub>2</sub>[RuNOCl<sub>5</sub>], which increases the target product yield to 76%. Subsequent treatment of nitrate salt [RuNO(en)<sub>2</sub> OH](NO<sub>3</sub>)<sub>2</sub> with concentrated HF with the precipitation of HClO<sub>4</sub> gives [RuNO(en)<sub>2</sub>F](ClO<sub>4</sub>)<sub>2</sub> with a quantitative yield. According to the single crystal XRD data, in the [RuNO(en)<sub>2</sub>F]<sup>2+</sup> cationic moiety, nitrosyl and fluoride are in the <i>trans</i>-position relative to each other, and in the ruthenium coordination environment, the equatorial plane is composed of four nitrogen atoms from ethylenediamine ligands. The 450 nm light irradiation of the [RuNO(en)<sub>2</sub>F](ClO<sub>4</sub>)<sub>2</sub> complex at 80 K results in the formation of metastable linkage isomer MS1 with nitrosyl group coordination through the oxygen atom. According to the IR spectroscopic data, the population of MS1 is about 1%, and the respective vibrational band disappears when heated in a temperature range of 280-310 K. The activation parameters of the MS1–GS (ground state) transition according to the DSC data are <i>E</i><sub>a</sub> = 107.1±6.8 kJ/mol, ln<i>k</i><sub>0</sub> = 36.1±2.6.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141772432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Structure of Cytotoxic Copper(II) Complexes Based on di(o-tolyl)Phosphinic Acid and 2,2'-Bipyridine/1,10-Phenanthroline 基于二（邻甲苯基）膦酸和 2,2'-联吡啶/1,10-菲罗啉的细胞毒性铜（II）配合物的合成及其结构
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-26 DOI: 10.1134/s0022476624070175
P. E. Savinykh, Y. A. Golubeva, K. S. Smirnova, L. S. Klyushova, M. P. Davydova, A. V. Artemiev, E. V. Lider
{"title":"Synthesis and Structure of Cytotoxic Copper(II) Complexes Based on di(o-tolyl)Phosphinic Acid and 2,2'-Bipyridine/1,10-Phenanthroline","authors":"P. E. Savinykh, Y. A. Golubeva, K. S. Smirnova, L. S. Klyushova, M. P. Davydova, A. V. Artemiev, E. V. Lider","doi":"10.1134/s0022476624070175","DOIUrl":"https://doi.org/10.1134/s0022476624070175","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The following series of copper(II) complexes based on di(<i>o</i>-tolyl)phosphinic acid (HL) and 1,10-phenanthroline (phen), 5-chloro-1,10-phenanthroline (Cl-phen), 4,7-dimethyl-1,10-phenanthroline (dmphen), 2,2′-bipyridine (bipy) is prepared and characterized: [Cu(OH)L]<sub><i>n</i></sub> (<b>1</b>), [Cu(phen)(H<sub>2</sub>O)L<sub>2</sub>] (<b>2</b>), [Cu(dmphen)(H<sub>2</sub>O)L<sub>2</sub>] (<b>3</b>), [Cu(Cl-phen)(H<sub>2</sub>O)L<sub>2</sub>] (<b>4</b>), [Cu(bipy)(H<sub>2</sub>O)L<sub>2</sub>] (<b>5</b>). According to the XRD data, the phosphinate anion L<sup>–</sup> exhibits a monodentate coordination in mononuclear complexes <b>2</b>–<b>5</b> and a bidentate-bridge coordination in the polymer complex <b>1</b>. The cytotoxic activity of the ligands and complexes is studied using the A549 (carcinoma) and MRC5 (non-neoplastic fibroblasts) human lung cell lines. It is shown that the complexes exhibit pronounced dose-dependent cytotoxicity to these cell lines in the 1-50 µM concentration range.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141772436","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ab Initio Study of the Structure and Chemical Bonding of a Group of Hypothetical Compounds Mg2NA (A = F, Cl, Br, I) with Antichalcopyrite Structure 一组具有反黄铜矿结构的假想化合物 Mg2NA（A = F、Cl、Br、I）的结构和化学键的 Ab Initio 研究
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060076
V. S. Timofeev, A. B. Gordienko
{"title":"Ab Initio Study of the Structure and Chemical Bonding of a Group of Hypothetical Compounds Mg2NA (A = F, Cl, Br, I) with Antichalcopyrite Structure","authors":"V. S. Timofeev, A. B. Gordienko","doi":"10.1134/s0022476624060076","DOIUrl":"https://doi.org/10.1134/s0022476624060076","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A group of hypothetical compounds Mg<sub>2</sub>N<i>A</i> (<i>A</i> = F, Cl, Br, I) with the antichalcopyrite structure is considered. Optimized geometries, structures and compositions of the band spectra at all high-symmetry points of the first Brillouin zone are determined for all compounds. A qualitative and quantitative analysis of chemical bonds is performed using electron density distributions, the electron localization function, and Wannier functions.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141566919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Illumination-Induced Changes in PcVO Pigment Films 光照引起的 PcVO 颜料薄膜的变化
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060015
V. V. Travkin, A. I. Koptyaev, P. A. Yunin, K. M. Gordeev, G. L. Pakhomov
{"title":"Illumination-Induced Changes in PcVO Pigment Films","authors":"V. V. Travkin, A. I. Koptyaev, P. A. Yunin, K. M. Gordeev, G. L. Pakhomov","doi":"10.1134/s0022476624060015","DOIUrl":"https://doi.org/10.1134/s0022476624060015","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Absorption spectra and the structure of films of the organic pigment vanadyl phthalocyanine (PcVO) with a thickness less than 100 nm are studied before and after prolonged exposure to sunlight or LED sources in the near-UV, visible, and near-IR regions (368 nm, 535 nm and 866 nm, respectively). While the phase structure of the films is insensitive to sunlight, the spectral profiles are characteristically changed by narrow-band illumination whose integral intensity is one order of magnitude smaller but is applied in the regions close to the main optical maxima (<i>Q</i>-band and Soret band). The observed changes indicate a partial polymorphic transition in the layer. Direct structural methods (XRD, scanning electron microscopy, optical interference microscopy) are much less informative in the case of films with such thicknesses, which are most often used in organic optoelectronics devices.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141567106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
L-Cysteinium⋯L-Cysteine Phosphite L-Cysteinium⋯L-Cysteine Phosphite
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060131
V. V. Ghazaryan, G. Giester, V. S. Minkov, E. V. Boldyreva, A. M. Petrosyan
{"title":"L-Cysteinium⋯L-Cysteine Phosphite","authors":"V. V. Ghazaryan, G. Giester, V. S. Minkov, E. V. Boldyreva, A. M. Petrosyan","doi":"10.1134/s0022476624060131","DOIUrl":"https://doi.org/10.1134/s0022476624060131","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>In the system L-cysteine-H<sub>3</sub>PO<sub>3</sub>–H<sub>2</sub>O, a new salt with a dimeric cation, (L-CysH⋯L-Cys)(H<sub>2</sub>PO<sub>3</sub>), has been obtained. The compound exhibits incongruent solubility and is synthesized using an equimolar ratio of L-cysteine and phosphorous acid. It crystallizes in the orthorhombic space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>. The dimeric (L-CysH⋯L-Cys) cation is formed due to a strong O–H⋯O hydrogen bond with an O⋯O distance of 2.498(2) Å. Phosphite anions in the structure are linked to infinite chains. An IR spectrum is recorded and discussed based on its structure.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141566924","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Diversity of Crystal Structures in a System Containing Complex Ions [Pt(NH3)4]2+ and [Rh(C2O4)3]3– 含[Pt(NH3)4]2+ 和[Rh(C2O4)3]3- 复合离子体系晶体结构的多样性
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060052
S. N. Vorobyeva, I. A. Baidina, T. S. Sukhikh, E. Y. Filatov, P. E. Plyusnin
{"title":"Diversity of Crystal Structures in a System Containing Complex Ions [Pt(NH3)4]2+ and [Rh(C2O4)3]3–","authors":"S. N. Vorobyeva, I. A. Baidina, T. S. Sukhikh, E. Y. Filatov, P. E. Plyusnin","doi":"10.1134/s0022476624060052","DOIUrl":"https://doi.org/10.1134/s0022476624060052","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Numerous crystal products with different ratios of complex ions can be obtained by varying the conditions of double complex salts precipitation from aqueous solutions containing [Pt(NH<sub>3</sub>)<sub>4</sub>](NO<sub>3</sub>)<sub>2</sub> and Na<sub>3</sub>[Rh(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]. Since all these salts are crystal hydrates, the variety of obtained crystal structures is complemented by different contents of crystallization water molecules. The following complex compounds are obtained by the interaction of [Pt(NH<sub>3</sub>)<sub>4</sub>](NO<sub>3</sub>)<sub>2</sub> and Na<sub>3</sub>[Rh(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>] in an aqueous solution: [Pt(NH<sub>3</sub>)<sub>4</sub>]<sub>2</sub>[Rh(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>](NO<sub>3</sub>)·3H<sub>2</sub>O (<b>I</b>), Na<sub>4</sub>[Pt(NH<sub>3</sub>)<sub>4</sub>][Rh(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]<sub>2</sub>7H<sub>2</sub>O (<b>II</b>), Na<sub>4</sub>[Pt(NH<sub>3</sub>)<sub>4</sub>][Rh (C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]<sub>2</sub>·6H<sub>2</sub>O (<b>III</b>), Na[Pt(NH<sub>3</sub>)<sub>4</sub>][Rh(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]·4H<sub>2</sub>O (<b>IV</b>), [Pt(NH<sub>3</sub>)<sub>4</sub>]<sub>3</sub>[Rh(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]<sub>2</sub>·6H<sub>2</sub>O (<b>V</b>), Na[Pt(NH<sub>3</sub>)<sub>4</sub>][Rh(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]·3H<sub>2</sub>O (<b>VI</b>), [Pt(NH<sub>3</sub>)<sub>4</sub>]<sub>3</sub>[Rh(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]<sub>2</sub>·5H<sub>2</sub>O (<b>VII</b>). The crystals of the isolated compounds are characterized by single-crystal XRD, IR spectroscopy, powder XRD, and chemical analysis. Their thermal properties are studied, and their thermolysis products are determined.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141566933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantum Chemical Study of 3,4-Dihydro-2H-Thiopirane-1,1-Dioxide Alkylation 3,4-Dihydro-2H-Thiopirane-1,1-Dioxide 烷基化的量子化学研究
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060039
M. V. Starostin, N. E. Dolbnev, R. L. Bashirov, K. L. Ovchinnikov
{"title":"Quantum Chemical Study of 3,4-Dihydro-2H-Thiopirane-1,1-Dioxide Alkylation","authors":"M. V. Starostin, N. E. Dolbnev, R. L. Bashirov, K. L. Ovchinnikov","doi":"10.1134/s0022476624060039","DOIUrl":"https://doi.org/10.1134/s0022476624060039","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The reaction of 3,4-dihydro-2<i>H</i>-thiopyrane-1,1-dioxide and 3,4,6-triphenyl-3,4-dihydro-2<i>H</i>-thiopyrane-1,1-dioxide alkylation is studied by a DFT quantum chemical simulation using the REVPBE0 functional. Geometric parameters of initial compounds, products, transition states, and Gibbs free energies of activation are calculated. The influence of the steric factor on the reaction regioselectivity is demonstrated.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141567107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, Crystal Structure, Anticancer Evaluation and Hirshfeld Surface Analysis of Novel Antipyrine Gathered Bis-Triazoles as Breast Adenocarcinoma Inhibitors 作为乳腺癌抑制剂的新型抗吡啶聚合双三唑的合成、晶体结构、抗癌评估和希尔施菲尔德表面分析
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s002247662406012x
L. Beliyaiah, G. N. Anil Kumar, A. M. Tajuddin, R. Javarappa, M. Kumaraswamy, Y. B. Basavaraju
{"title":"Synthesis, Crystal Structure, Anticancer Evaluation and Hirshfeld Surface Analysis of Novel Antipyrine Gathered Bis-Triazoles as Breast Adenocarcinoma Inhibitors","authors":"L. Beliyaiah, G. N. Anil Kumar, A. M. Tajuddin, R. Javarappa, M. Kumaraswamy, Y. B. Basavaraju","doi":"10.1134/s002247662406012x","DOIUrl":"https://doi.org/10.1134/s002247662406012x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A series of novel substituted antipyrine attached bis-triazoles <b>7</b>(<b>a-h</b>) were synthesized via coupling followed by click chemistry reaction. Their structure was established by means of physico-chemical spectral studies and a single-crystal X-ray diffraction analysis (<b>7c</b> and <b>7f</b>). X-ray diffraction results exhibited that <b>7c</b> and <b>7f</b> were crystallized in triclinic space group <span>(Pbar{1})</span> where <i>a</i> = 9.352(3) Å, <i>b</i> = 11.002(3) Å, <i>c</i> = 14.616(4) Å and also revealed that the bis-triazole ring formed by two terminal alkyne groups joined with substituted azides (<b>6a-h</b>). The Hirshfeld surface analysis of the crystal surface shows that the most contributions for H⋯H/H⋯H, C⋯H/H⋯C, N⋯H/H⋯N, O⋯H/H⋯O, and C⋯C interactions. Breast adenocarcinoma cell line used test the compounds anticancer effects by MTT assay. Compound <b>7f</b> was found to be most promising scaffold, exhibiting a anticancer effect near to standard imatinib (<i>IC</i><sub>50</sub> at 25.03±0.01 mg). The results exhibited that these analogues could be lead compounds in search for new effective anticancer agents.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141566921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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