Pub Date : 2024-02-06DOI: 10.1134/s1063774523700360
O. M. Zhigalina, I. M. Doludenko, D. L. Zagorskiy, D. N. Khmelenin, E. A. Motorin, S. A. Lukkareva, V. M. Kanevsky
Abstract
Nanowires (NWs) with alternating layers of magnetic and nonmagnetic metals (Ni/Cu, Co/Cu) in track membranes with pores of small diameters (100, 65, and 30 nm) have been obtained by template synthesis. The problem of reducing the thickness of separate layers has been solved. The processes of electrodeposition at a successive decrease in the transmitted charge are investigated. The topography of the obtained structures; the diameters of NWs; and the thickness of separate layers, especially the interfaces between layers, are studied by scanning electron microscopy and transmission electron microscopy with elemental analysis. The potential of the techniques, which previously proved to be efficient in the formation of alternating layers in matrices with pores of large diameters, is estimated.
{"title":"Matrix Synthesis and Structure of Ni/Cu and Co/Cu Nanowires with Thin Layers","authors":"O. M. Zhigalina, I. M. Doludenko, D. L. Zagorskiy, D. N. Khmelenin, E. A. Motorin, S. A. Lukkareva, V. M. Kanevsky","doi":"10.1134/s1063774523700360","DOIUrl":"https://doi.org/10.1134/s1063774523700360","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Nanowires (NWs) with alternating layers of magnetic and nonmagnetic metals (Ni/Cu, Co/Cu) in track membranes with pores of small diameters (100, 65, and 30 nm) have been obtained by template synthesis. The problem of reducing the thickness of separate layers has been solved. The processes of electrodeposition at a successive decrease in the transmitted charge are investigated. The topography of the obtained structures; the diameters of NWs; and the thickness of separate layers, especially the interfaces between layers, are studied by scanning electron microscopy and transmission electron microscopy with elemental analysis. The potential of the techniques, which previously proved to be efficient in the formation of alternating layers in matrices with pores of large diameters, is estimated.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140882718","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-06DOI: 10.1134/s1063774521100400
J. Vishwakarma, V. K. Sharma, S. Kumar, R. Ramachandran
Abstract—
Lymphatic filariasis is a serious parasitic disease spread by mosquitoes and affects the lymphatic system resulting in abnormal enlargement of body parts. It is caused by three related nematodes, one of which is Brugia malayi. Thymidylate kinase (TMK) is the principal enzyme involved in nucleic acid metabolism. It synthesizes pyrimidine by catalyzing the phosphorylation of thymidine-5'-monophosphate (dTMP) to form thymidine-5'-diphosphate (dTDP) in the presence of Mg2+ and ATP. Hence TMK could be an attractive drug target to develop new anti-filarials. Here, we report the crystal structure of dTMP substrate bound Brugia malayi thymidylate kinase (BmTMK) to 1.91 Å resolution. The structure adopts the classic α/β fold like P-loop NTPases with core and Nucleotide binding domains. A comparison with the human homolog shows several differences in the TMK binding site and also in the dimeric association. Small-angle X-ray scattering (SAXS) experiments support the differences in the dimeric association between BmTMK and its human counterpart. The differences in the active site architecture can possibly be exploited to develop BmTMK specific inhibitors.
摘要--淋巴丝虫病是一种由蚊子传播的严重寄生虫病，影响淋巴系统，导致身体部位异常肿大。它由三种相关线虫引起，其中一种是马来布鲁氏菌。胸苷酸激酶（TMK）是参与核酸代谢的主要酶。它在 Mg2+ 和 ATP 的作用下，通过催化胸腺嘧啶-5'-单磷酸（dTMP）的磷酸化形成胸腺嘧啶-5'-二磷酸（dTDP）来合成嘧啶。因此，TMK可能是开发新型抗丝虫药物的一个有吸引力的药物靶点。在此，我们报告了与 dTMP 底物结合的马拉伊氏布鲁氏菌胸苷酸激酶（BmTMK）1.91 Å 分辨率的晶体结构。该结构采用了经典的 α/β 折叠结构，就像具有核心和核苷酸结合域的 P 环 NTP 酶一样。与人类同源物的比较显示，在 TMK 结合位点和二聚体结合方面存在一些差异。小角 X 射线散射（SAXS）实验证实了 BmTMK 与人类同源物在二聚体结合方面的差异。活性位点结构的差异有可能被用来开发 BmTMK 特异性抑制剂。
{"title":"Crystal Structure of the Brugia malayi Thymidylate Kinase-dTMP Complex and Small Angle X-ray Scattering Experiments Identifies Changes in the Dimeric Association Compared to the Human Homolog","authors":"J. Vishwakarma, V. K. Sharma, S. Kumar, R. Ramachandran","doi":"10.1134/s1063774521100400","DOIUrl":"https://doi.org/10.1134/s1063774521100400","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract—</h3><p>Lymphatic filariasis is a serious parasitic disease spread by mosquitoes and affects the lymphatic system resulting in abnormal enlargement of body parts. It is caused by three related nematodes, one of which is <i>Brugia malayi</i>. Thymidylate kinase (TMK) is the principal enzyme involved in nucleic acid metabolism. It synthesizes pyrimidine by catalyzing the phosphorylation of thymidine-5'-monophosphate (dTMP) to form thymidine-5'-diphosphate (dTDP) in the presence of Mg<sup>2+</sup> and ATP. Hence TMK could be an attractive drug target to develop new anti-filarials. Here, we report the crystal structure of dTMP substrate bound <i>Brugia malayi</i> thymidylate kinase (BmTMK) to 1.91 Å resolution. The structure adopts the classic α/β fold like P-loop NTPases with core and Nucleotide binding domains. A comparison with the human homolog shows several differences in the TMK binding site and also in the dimeric association. Small-angle X-ray scattering (SAXS) experiments support the differences in the dimeric association between <i>Bm</i>TMK and its human counterpart. The differences in the active site architecture can possibly be exploited to develop BmTMK specific inhibitors.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140882968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-06DOI: 10.1134/s1063774523600679
Yu. V. Nikitjuk, A. N. Serdyukov
Abstract
Regression and neural network models of controlled laser thermal cleavage of crystalline silicon have been built on the basis of the results of the finite element calculation obtained in a numerical experiment with the central composite design. The analysis of thermoelastic fields has been carried out for the cases of exposure to laser radiation with wavelengths of 1.06 and 0.808 μm in six anisotropy versions. The processing rate, silicon wafer thickness, and laser beam parameters have been used as variable factors. An artificial neural network architecture providing the best prognosis of thermoelastic stresses and temperatures in the laser processing zone has been established. The neural network and regression models have been compared. The neural network models are found to be moreaccurate as compared with the regression ones.
{"title":"Determination of the Parameters of Controlled Laser Thermal Cleavage of Crystalline Silicon Using Regression and Neural Network Models","authors":"Yu. V. Nikitjuk, A. N. Serdyukov","doi":"10.1134/s1063774523600679","DOIUrl":"https://doi.org/10.1134/s1063774523600679","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Regression and neural network models of controlled laser thermal cleavage of crystalline silicon have been built on the basis of the results of the finite element calculation obtained in a numerical experiment with the central composite design. The analysis of thermoelastic fields has been carried out for the cases of exposure to laser radiation with wavelengths of 1.06 and 0.808 μm in six anisotropy versions. The processing rate, silicon wafer thickness, and laser beam parameters have been used as variable factors. An artificial neural network architecture providing the best prognosis of thermoelastic stresses and temperatures in the laser processing zone has been established. The neural network and regression models have been compared. The neural network models are found to be moreaccurate as compared with the regression ones.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139759886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-06DOI: 10.1134/s1063774523600503
V. G. Avakyan, S. V. Titov
Abstract
The method of molecular dynamics is used to simulate the crystal structure of a supramolecular host–guest system consisting of a β-cyclodextrin dimer (host) and a stacking naphthalene dimer (guest), emitting excimer fluorescence. A new technique is applied, which consists in replacing guest molecules in a real crystal system, built from β-cyclodextrin dimers, with a naphthalene dimer. Due to the strength of the natural crystalline cyclodextrin framework, the obtained structure turned out to be stable, which allowed to explain the observed luminescence properties of naphthalene in precipitates of microcrystals of unknown structure using quantum-chemical calculations within the TDDFT method. Calculations showed also that dimer β-cyclodextrin basket, in which the naphthalene dimer is located, plays the role of space limiter, not allowing weakly bound components to dissociate. A planar parallel orientation is maintained between naphthalene molecules, which preorganizes the system to excimer fluorescence.
{"title":"Crystal Structure of Supramolecular Naphthalene Dimer Complex within β-Cyclodextrin Dimer Emitting Excimer Fluorescence: Molecular-Dynamic Simulation and Quantum Chemical Calculations","authors":"V. G. Avakyan, S. V. Titov","doi":"10.1134/s1063774523600503","DOIUrl":"https://doi.org/10.1134/s1063774523600503","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The method of molecular dynamics is used to simulate the crystal structure of a supramolecular host–guest system consisting of a β-cyclodextrin dimer (host) and a stacking naphthalene dimer (guest), emitting excimer fluorescence. A new technique is applied, which consists in replacing guest molecules in a real crystal system, built from β-cyclodextrin dimers, with a naphthalene dimer. Due to the strength of the natural crystalline cyclodextrin framework, the obtained structure turned out to be stable, which allowed to explain the observed luminescence properties of naphthalene in precipitates of microcrystals of unknown structure using quantum-chemical calculations within the TDDFT method. Calculations showed also that dimer β-cyclodextrin basket, in which the naphthalene dimer is located, plays the role of space limiter, not allowing weakly bound components to dissociate. A planar parallel orientation is maintained between naphthalene molecules, which preorganizes the system to excimer fluorescence.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139759682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-06DOI: 10.1134/s1063774523600850
V. N. Serebryany, A. S. Kolyanova, A. B. Mikhailova, V. F. Shamray
Abstract
A quantitative texture study of the tooth enamel, with construction and analysis of the orientation distribution function reconstructed from direct pole figures, has been performed by the series expansion method with regularization of solutions. It is found that the healthy tooth enamel is formed by hydroxyapatite with the chemical formula Ca10(PO4)6((CO3)0.75(OH)0.5), which has a fairly sharp basal texture. During the enamel destruction the hydroxyapatite texture changes, becoming more diffuse.
{"title":"Quantitative Texture Study of the Tooth Enamel","authors":"V. N. Serebryany, A. S. Kolyanova, A. B. Mikhailova, V. F. Shamray","doi":"10.1134/s1063774523600850","DOIUrl":"https://doi.org/10.1134/s1063774523600850","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A quantitative texture study of the tooth enamel, with construction and analysis of the orientation distribution function reconstructed from direct pole figures, has been performed by the series expansion method with regularization of solutions. It is found that the healthy tooth enamel is formed by hydroxyapatite with the chemical formula Ca<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>((CO<sub>3</sub>)<sub>0.75</sub>(OH)<sub>0.5</sub>), which has a fairly sharp basal texture. During the enamel destruction the hydroxyapatite texture changes, becoming more diffuse.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140882720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-06DOI: 10.1134/s1063774522100133
H. X. Kang, Y. Q. Fu, G. Z. Liu
Abstract
A novel Y-shaped ligand 2,2'-(5-((1H-1,2,4-triazol-1-yl)methyl)-1,3-phenylene)bis(2-methyl propionic acid) (H2L) and its Ni(II) coordination polymer were synthesized under appropriate conditions. Their structures were characterized by single-crystal X-ray diffraction and other physicochemical techniques. The Ni(II) coordination polymer shows an infinite 1D cage structure along the a direction.
摘要 在适当条件下合成了一种新型 Y 型配体 2,2'-(5-((1H-1,2,4-三唑-1-基)甲基)-1,3-亚苯基)双(2-甲基丙酸)(H2L)及其 Ni(II) 配位聚合物。通过单晶 X 射线衍射和其他理化技术对它们的结构进行了表征。Ni(II)配位聚合物沿 a 方向呈现出无限的一维笼状结构。
{"title":"Hydrothermal Synthesis and Structural Characterization of a Novel Ni(II) Coordination Polymer Based on a Y-shaped Ligand","authors":"H. X. Kang, Y. Q. Fu, G. Z. Liu","doi":"10.1134/s1063774522100133","DOIUrl":"https://doi.org/10.1134/s1063774522100133","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A novel Y-shaped ligand 2,2'-(5-((1H-1,2,4-triazol-1-yl)methyl)-1,3-phenylene)bis(2-methyl propionic acid) (H<sub>2</sub>L) and its Ni(II) coordination polymer were synthesized under appropriate conditions. Their structures were characterized by single-crystal X-ray diffraction and other physicochemical techniques. The Ni(II) coordination polymer shows an infinite 1D cage structure along the <i>a</i> direction.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140889865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-06DOI: 10.1134/s1063774523600898
A. M. Askhabov
Abstract
The effect of sharp increase (by several orders of magnitude) in the growth rate of faces of helium quantum crystals, growing at temperatures below the superfluidity transition temperature, which was discovered more than a quarter of a century ago and still remains enigmatic, is interpreted within the quataron concept of nonclassical crystal formation.
{"title":"A Possible Relationship between the Anomalous Growth Kinetics of Helium Crystals and Precrystallization Clustering of a Supersaturated Liquid Medium","authors":"A. M. Askhabov","doi":"10.1134/s1063774523600898","DOIUrl":"https://doi.org/10.1134/s1063774523600898","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The effect of sharp increase (by several orders of magnitude) in the growth rate of faces of helium quantum crystals, growing at temperatures below the superfluidity transition temperature, which was discovered more than a quarter of a century ago and still remains enigmatic, is interpreted within the quataron concept of nonclassical crystal formation.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140882724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-06DOI: 10.1134/s1063774523600710
U. V. Valiev, M. E. Malysheva, V. O. Pelenovich, A. X. Ramazanov, F. K. Turotov, D. N. Karimov
Abstract
Magnetic susceptibility and the Faraday effect in orthorhombic DyAlO3 single crystals were studied along the crystallographic b-axis, the axis of easy magnetization, in a temperature range 78–300 K. The Faraday rotation was measured on the basis of the temperature and spectral dependencies of the rotation angles θ of the major axis of the ellipse of light radiation polarization in a wavelength range 440–750 nm. At a wavelength of 506 nm, the dependence of the Verdet constant V on the magnetic susceptibility χM was observed to be linear in a temperature range 85–300 K, and the paramagnetic Verdet constant Cp was calculated. A comparative analysis of the constants Cp and the effective frequencies ω0 of allowed transitions in cubic R3Al5O12 garnets and RAlO3 (R = Tb3+, Dy3+) orthoaluminate crystals was carried out in terms of the local site symmetry for rare-earth ions. The possibility of practical magneto-optical applications of the DyAlO3 crystals is briefly discussed.
摘要 研究了正交菱形 DyAlO3 单晶在 78-300 K 温度范围内沿晶体学 b 轴（即易磁化轴）的磁感应强度和法拉第效应，并根据波长范围为 440-750 nm 的光辐射偏振椭圆主轴旋转角 θ 的温度和光谱依赖性测量了法拉第旋转。在波长为 506 nm 时，观察到 Verdet 常数 V 与磁感应强度 χM 在 85-300 K 温度范围内呈线性关系，并计算出顺磁性 Verdet 常数 Cp。根据稀土离子的局部位点对称性，对立方 R3Al5O12 石榴石和 RAlO3（R = Tb3+、Dy3+）正铝酸盐晶体中允许转变的常数 Cp 和有效频率 ω0 进行了比较分析。简要讨论了 DyAlO3 晶体实际磁光应用的可能性。
{"title":"Magneto-Optics of Dy3+ Ion in Low-Symmetric Orthoaluminate Structure","authors":"U. V. Valiev, M. E. Malysheva, V. O. Pelenovich, A. X. Ramazanov, F. K. Turotov, D. N. Karimov","doi":"10.1134/s1063774523600710","DOIUrl":"https://doi.org/10.1134/s1063774523600710","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Magnetic susceptibility and the Faraday effect in orthorhombic DyAlO<sub>3</sub> single crystals were studied along the crystallographic <i>b</i>-axis, the axis of easy magnetization, in a temperature range 78–300 K. The Faraday rotation was measured on the basis of the temperature and spectral dependencies of the rotation angles θ of the major axis of the ellipse of light radiation polarization in a wavelength range 440–750 nm. At a wavelength of 506 nm, the dependence of the Verdet constant <i>V</i> on the magnetic susceptibility χ<sub>M</sub> was observed to be linear in a temperature range 85–300 K, and the paramagnetic Verdet constant <i>C</i><sub>p</sub> was calculated. A comparative analysis of the constants <i>C</i><sub>p</sub> and the effective frequencies ω<sub>0</sub> of allowed transitions in cubic <i>R</i><sub>3</sub>Al<sub>5</sub>O<sub>12</sub> garnets and <i>R</i>AlO<sub>3</sub> (<i>R</i> = Tb<sup>3+</sup>, Dy<sup>3+</sup>) orthoaluminate crystals was carried out in terms of the local site symmetry for rare-earth ions. The possibility of practical magneto-optical applications of the DyAlO<sub>3</sub> crystals is briefly discussed.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140882723","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-06DOI: 10.1134/s1063774521100540
J. Granifo, D. Toledo, S. Suárez, R. Baggio
Abstract—
The title compound consists of a 2,2':6',2"-terpyridine nucleus (tpy) completed by a pendant isoquinoline group (isq) bound at the central pyridine (py) ring. The tpy nucleus departs slightly from planarity, with pylateral–pycentral interplanar angles in the range 2.24(7)°–7.90(7)°, but the isq group is instead rotated significantly from the central pyridine ring associated to a short Htpy⋅⋅⋅Hisq contact. There are no strong noncovalent interactions in the structure, the main ones being of the π⋅⋅⋅π type giving rise to columnar arrays along [010], further linked by C–H⋅⋅⋅N and C–H⋅⋅⋅π bonds into a 3D supramolecular structure. Analogies and differences with a recently published structural isomer (4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine are discussed. As a way to highlight the nature of the crystallographic differences an analysis of the pairwise intermolecular interactions energies and Hirshfeld surfaces was carry out.
{"title":"Crystallographic and Computational Study of 4'-(Isoquinolin-5-yl)-2,2':6',2''-terpyridine and the Comparison with Its Structural Isomer 4'-(Isoquinolin-4-yl)-2,2':6',2''-terpyridine","authors":"J. Granifo, D. Toledo, S. Suárez, R. Baggio","doi":"10.1134/s1063774521100540","DOIUrl":"https://doi.org/10.1134/s1063774521100540","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract—</h3><p>The title compound consists of a 2,2':6',2\"-terpyridine nucleus (tpy) completed by a pendant isoquinoline group (isq) bound at the central pyridine (py) ring. The tpy nucleus departs slightly from planarity, with py<sub>lateral</sub>–py<sub>central</sub> interplanar angles in the range 2.24(7)°–7.90(7)°, but the isq group is instead rotated significantly from the central pyridine ring associated to a short Htpy⋅⋅⋅Hisq contact. There are no strong noncovalent interactions in the structure, the main ones being of the π⋅⋅⋅π type giving rise to columnar arrays along [010], further linked by C–H⋅⋅⋅N and C–H⋅⋅⋅π bonds into a 3D supramolecular structure. Analogies and differences with a recently published structural isomer (4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine are discussed. As a way to highlight the nature of the crystallographic differences an analysis of the pairwise intermolecular interactions energies and Hirshfeld surfaces was carry out.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140882722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-06DOI: 10.1134/s1063774523600382
V. S. Sergienko, V. L. Abramenko, M. D. Surazhskaya, A. V. Churakov
Abstract
(Е)-1-(((Pyridin-3-ylmethyl)iminio)methyl)naphthalen-2-olate (H2L1) was synthesized and characterized by IR spectroscopy and single-crystal X-ray diffraction analysis. In the structure of H2L1, the bicyclic naphthalene ring system С10Н6 and the pyridine ring (Ру) are linked by the zigzag three-unit chain HC–N–CH2. The structure of the H2L1 molecule was compared with the known structures of the compounds containing two six-membered rings (two Ph rings or Ph and Ру rings) linked by zigzag n-unit chains (n = 3, 4, 6, 7).
摘要合成了(Е)-1-(((吡啶-3-基甲基)亚氨基)甲基)萘-2-醇（H2L1），并通过红外光谱和单晶 X 射线衍射分析对其进行了表征。在 H2L1 的结构中，双环萘环系统 С10Н6 和吡啶环（Ру）通过 HC-N-CH2 人字形三单位链连接。我们将 H2L1 分子的结构与已知的含有两个六元环（两个 Ph 环或 Ph 环和 Ру环）的化合物的结构进行了比较，这些化合物由之字形 n 单元链连接（n = 3、4、6、7）。
{"title":"Prototropic Tautomerism of o-Oxyazomethines. Crystal Structure of (E)-1-(((Pyridin-3-ylmethyl)iminio)methyl)naphthalen-2-olate","authors":"V. S. Sergienko, V. L. Abramenko, M. D. Surazhskaya, A. V. Churakov","doi":"10.1134/s1063774523600382","DOIUrl":"https://doi.org/10.1134/s1063774523600382","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>(<i>Е</i>)-1-(((Pyridin-3-ylmethyl)iminio)methyl)naphthalen-2-olate (H<sub>2</sub><i>L</i><sup>1</sup>) was synthesized and characterized by IR spectroscopy and single-crystal X-ray diffraction analysis. In the structure of H<sub>2</sub><i>L</i><sup>1</sup>, the bicyclic naphthalene ring system С<sub>10</sub>Н<sub>6</sub> and the pyridine ring (Ру) are linked by the zigzag three-unit chain HC–N–CH<sub>2</sub>. The structure of the H<sub>2</sub><i>L</i><sup>1</sup> molecule was compared with the known structures of the compounds containing two six-membered rings (two Ph rings or Ph and Ру rings) linked by zigzag <i>n</i>-unit chains (<i>n</i> = 3, 4, 6, 7).</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139759807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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