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NMR in the Structural Analysis of R(H)P–P(H)R Diphosphanes: Possibilities and Limitations 核磁共振在R(H) P-P (H)R二膦结构分析中的应用：可能性和局限性
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050075
S. A. Kondrashova, S. K. Latypov
{"title":"NMR in the Structural Analysis of R(H)P–P(H)R Diphosphanes: Possibilities and Limitations","authors":"S. A. Kondrashova,&nbsp;S. K. Latypov","doi":"10.1134/S0022476625050075","DOIUrl":"10.1134/S0022476625050075","url":null,"abstract":"<p>In the presence of conformational preference, the <i>R</i>(H)P–P(H)<i>R</i> diphosphanes show a unique correspondence between the isomeric/conformational structure and the <sup>1</sup><i>J</i><sub>PP</sub>/<sup>3</sup><i>J</i><sub>HH</sub> NMR spin-spin coupling constants (SSCCs). A joint analysis of SSCC values solves a problem with two unknowns: conformational and isomeric structures of such systems. The applicability of the approach to specific problems is demonstrated.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"939 - 947"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161018","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
Crystal Structure of [Ag(StBu)] [Ag(StBu)]的晶体结构
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050130
P. A. Abramov, M. N. Sokolov
{"title":"Crystal Structure of [Ag(StBu)]","authors":"P. A. Abramov,&nbsp;M. N. Sokolov","doi":"10.1134/S0022476625050130","DOIUrl":"10.1134/S0022476625050130","url":null,"abstract":"<p>A method is found to recrystallize as-synthesized/aged [Ag(S<i>t</i>Bu)] resulting in the formation of single crystals suitable for studying their crystal structure by routine X-ray diffraction.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"998 - 1006"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161174","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
Search of Dense Plain Nets in Crystal Structures by Cluster Analysis 用聚类分析搜索晶体结构中的密集平面网
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050105
S. V. Rashchenko
{"title":"Search of Dense Plain Nets in Crystal Structures by Cluster Analysis","authors":"S. V. Rashchenko","doi":"10.1134/S0022476625050105","DOIUrl":"10.1134/S0022476625050105","url":null,"abstract":"<p>The concept of dense plain atomic nets in crystal structures is commonly used in descriptive and comparative crystal chemistry and in polytype studies. To automatize the search of such nets, algorithms based on the Fourier analysis of atomic positions in unit cells have been developed since 1980s. However, these approaches have a number of limitations. As an alternative and addition to Fourier approaches, we propose a cluster analysis algorithm in the direct space and consider its implementation in the <i>nets</i> module of a the crystchemlib open-source Python library.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"966 - 972"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161173","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
Supramolecular Insight and Hirshfeld Surface Analysis of (S)-tert-Butyl 2-(5-fluoro-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)Pyrrolidine-1-Carboxylate in the Crystal State Stabilized by Weak C–H⋯O Interactions 弱C-H⋯O相互作用稳定晶体状态的(S)-叔丁基2-（5-氟-4-氧- 4h -苯并[d][1,3]恶嗪-2-基）吡咯烷-1-羧酸盐的超分子洞察和Hirshfeld表面分析
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050142
K. Patel, S. Karmakar, P. Chauhan, S. K. H. Shah, P. Prabhakaran
{"title":"Supramolecular Insight and Hirshfeld Surface Analysis of (S)-tert-Butyl 2-(5-fluoro-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)Pyrrolidine-1-Carboxylate in the Crystal State Stabilized by Weak C–H⋯O Interactions","authors":"K. Patel,&nbsp;S. Karmakar,&nbsp;P. Chauhan,&nbsp;S. K. H. Shah,&nbsp;P. Prabhakaran","doi":"10.1134/S0022476625050142","DOIUrl":"10.1134/S0022476625050142","url":null,"abstract":"<p>Heterocycles and fluorinated molecules are promising scaffolds in medicinal chemistry, and they show diverse biological activities. Here we report single crystal X-ray diffraction studies-based solid-state structure of the title compound. The molecule contains both fluorine and a heterocyclic benzoxazinone ring. The compound crystallizes in an orthorhombic crystal system with <i>a</i> = 11.8840(9) Ǻ, <i>b</i> = 13.6457(10) Ǻ, and <i>c</i> = 21.0597(17) Ǻ. It belongs to the chiral space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> having two molecules in the asymmetric unit. The molecules in the crystal lattices are packed through weak intermolecular C–H⋯O interactions. Based on Hirshfeld surface analysis, most of the non-covalent interactions are from O⋯H/H⋯O, C⋯H/H⋯C, and F⋯H/H⋯F contacts. The molecule may exhibit biological properties, and the studies are under consideration.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"1007 - 1013"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161015","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
Erratum to: 35Cl NQR study of the fluorine effect of the aryl substituent on the element-chlorine bond in compounds of subgroup V and VI elements 芳基取代基对V和VI亚族元素化合物中元素-氯键氟效应的研究
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S002247662505021X
O. Kh. Poleshchuk, G. G. Furin, J. N. Latosińska
{"title":"Erratum to: 35Cl NQR study of the fluorine effect of the aryl substituent on the element-chlorine bond in compounds of subgroup V and VI elements","authors":"O. Kh. Poleshchuk,&nbsp;G. G. Furin,&nbsp;J. N. Latosińska","doi":"10.1134/S002247662505021X","DOIUrl":"10.1134/S002247662505021X","url":null,"abstract":"","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"1110 - 1110"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161178","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, Structural Study, Spectral Investigations, Hirshfeld Surface Analysis, and DFT Calculations of (E)-1-(2-bromobenzylideneamino)- 5-(4-methylbenzoyl)-4-p-Tolylpyrimidin- 2(1H)-One (BAMTP) (E)-1-（2-溴苄基氨基）- 5-（4-甲基苯甲酰）-4-对甲基嘧啶- 2(1H)- one （BAMTP）的合成、结构研究、光谱研究、Hirshfeld表面分析和DFT计算
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050166
H. Karataş, M. S. H. Faizi, E. B. Poyraz, Z. Kökbudak, N. Dege
{"title":"Synthesis, Structural Study, Spectral Investigations, Hirshfeld Surface Analysis, and DFT Calculations of (E)-1-(2-bromobenzylideneamino)- 5-(4-methylbenzoyl)-4-p-Tolylpyrimidin- 2(1H)-One (BAMTP)","authors":"H. Karataş,&nbsp;M. S. H. Faizi,&nbsp;E. B. Poyraz,&nbsp;Z. Kökbudak,&nbsp;N. Dege","doi":"10.1134/S0022476625050166","DOIUrl":"10.1134/S0022476625050166","url":null,"abstract":"<p>In this work, a novel pyrimidine derivative, (<i>E</i>)-1-(2-bromobenzylideneamino)-5-(4-methylbenzoyl)-4-<i>p</i>-tolylpyrimidin-2(1<i>H</i>)-one (BAMTP) is synthesized from 1-amino-5-(4-methylbenzoyl)-4-<i>p</i>-tolylpyrimidin-2(1<i>H</i>)-one and 2-bromobenzaldehyde in ethanol. The crystal structures of the BAMTP are solved by single-crystal diffraction data (SCXRD). The crystal packing behavior and intermolecular interactions are examined using Hirshfeld surface analysis, 2D fingerprint plots, and an energy framework. The spectral characteristics of BAMTP are investigated and compared with DFT results. HOMO–LUMO and NBO energies, and molecular electrostatic potential surface are studied.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"1035 - 1050"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161175","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
Predicting the PARP1 Tertiary Structure by Molecular Modeling Methods 用分子模拟方法预测PARP1的三级结构
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050038
E. A. Mustaev, E. M. Khamitov
{"title":"Predicting the PARP1 Tertiary Structure by Molecular Modeling Methods","authors":"E. A. Mustaev,&nbsp;E. M. Khamitov","doi":"10.1134/S0022476625050038","DOIUrl":"10.1134/S0022476625050038","url":null,"abstract":"<p>A full-length tertiary structure of the poly(ADP-ribose)-polymerase <b>1</b> (PARP1) enzyme is dynamically predicted by molecular modeling methods. The prediction is performed using known tools as well as machine learning and homology construction methods. Positions of the C<sub>α</sub> atoms of amino acid residues in the predicted structures are compared with experimentally determined geometric parameters of enzyme domains reported earlier in scientific literature and deposited to the Protein Data Bank. The obtained results can be used to make a rational choice of an appropriate prediction tool and to apply the PARP1 geometric parameters to construct dimeric forms of this enzyme and develop novel PARP1 inhibitors.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"898 - 910"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161020","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
Structural Description of Ion Hydrate Complexes in the Lutetium Nitrate–Water System Based on the X-Ray Diffraction Results 基于x射线衍射结果的硝酸镥-水体系离子水合物配合物的结构描述
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050117
P. R. Smirnov, O. V. Grechin
{"title":"Structural Description of Ion Hydrate Complexes in the Lutetium Nitrate–Water System Based on the X-Ray Diffraction Results","authors":"P. R. Smirnov,&nbsp;O. V. Grechin","doi":"10.1134/S0022476625050117","DOIUrl":"10.1134/S0022476625050117","url":null,"abstract":"<p>Based on the experimental scattering intensities revealed by X-ray diffraction, radial distribution functions of the atomic electron density are calculated for the lutetium nitrate–water system in a wide concentration range. Models of structural environments around ions in the solvent matrix are made for each solution. Theoretical structural functions are computed for each model variant. Theoretical and experimental functions are compared. In the search for the best agreement of the functions the structural models are optimized. Numerical characteristics of the structures of lutetium nitrate solutions are determined: the number of solvent molecules coordinated by Lu<sup>3+</sup> and <span>(text{NO}_{3}^{-})</span> ions, distances between the ions and water molecules, and types of ion associates. It is found that the structure of the saturated solution is characterized by ion pairs and contact ion triples with the monodentate orientation of anions to the cation. The Lu<sup>3+</sup> ion coordinates six water molecules in the saturated solution. A transition to more diluted systems causes the transition to contact ion pairs. The cation coordination number increases to 8.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"973 - 981"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161172","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
Laser Plasma-Chemical Deposition of Hafnia-Doped Solid Silicon Carbonitride Coatings 激光等离子体化学沉积掺杂固体碳氮化硅涂层
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050051
V. N. Demin, I. P. Asanov, A. L. Smirnov, M. N. Khomyakov, P. A. Pinaev, S. N. Bagaev
{"title":"Laser Plasma-Chemical Deposition of Hafnia-Doped Solid Silicon Carbonitride Coatings","authors":"V. N. Demin,&nbsp;I. P. Asanov,&nbsp;A. L. Smirnov,&nbsp;M. N. Khomyakov,&nbsp;P. A. Pinaev,&nbsp;S. N. Bagaev","doi":"10.1134/S0022476625050051","DOIUrl":"10.1134/S0022476625050051","url":null,"abstract":"<p>Solid hafnia-doped silicon carbonitride coatings are synthesized using laser plasma in a high-speed argon flow from hexamethyldisilazane (HMDS) Si<sub>2</sub>NH(CH<sub>3</sub>)<sub>6</sub> and hafnium dipivaloylmethane Hf(dpm)<sub>4</sub> vapor mixture. The coatings are characterized by X-ray photoelectron, IR, and Raman spectroscopy techniques. The structural studies are carried out by powder XRD; the coating hardnesses are measured by nanoindentation. The hardness of the coatings synthesized on stainless steel from a HMDS and Hf(dpm)<sub>4</sub> mixture is 21-24 GPa at a Hf(dpm)<sub>4</sub> concentration of up to 2.5 wt. % and decreases to 7 GPa if the Hf(dpm)<sub>4</sub> content increases in a mixture to 4.5 wt. %.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"921 - 929"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161171","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
Crystal Structure and Hierarchical Complexity of Two Indene Derivatives 两个独立衍生物的晶体结构和层次复杂度
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050129
A. M. Banaru, V. E. Kireev, V. A. Bataev, D. S. Kononovich, A. Z. Voskoboinikov, S. M. Aksenov
{"title":"Crystal Structure and Hierarchical Complexity of Two Indene Derivatives","authors":"A. M. Banaru,&nbsp;V. E. Kireev,&nbsp;V. A. Bataev,&nbsp;D. S. Kononovich,&nbsp;A. Z. Voskoboinikov,&nbsp;S. M. Aksenov","doi":"10.1134/S0022476625050129","DOIUrl":"10.1134/S0022476625050129","url":null,"abstract":"<p>6-<i>Tert</i>-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1<i>H</i>-inden-1-one (<b>1</b>) and 5-<i>tert</i>-butyl-6-methoxy-2-methyl-7-(4-<i>tert</i>-butylphenyl)-1<i>H</i>-indene (<b>2</b>) are analyzed by single crystal X-ray diffraction. The conformational structure and low-frequency region of the vibrational spectrum of molecules, the topology and hierarchical complexity of crystal structures are discussed. Both structures do not have pronounced specific intermolecular interactions. At the same time, very weak H-bonds significantly affecting the topology of intermolecular contacts and enhancing the hierarchical complexity of the structure of <b>1</b> as compared to <b>2 </b>can be distinguished in the structure of <b>1</b> whose molecule represents substituted indanone.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"982 - 997"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161011","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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