Journal of Structural Chemistry最新文献_第6页

Crystal Structure of [Cu3(StBu)3]n [Cu3(StBu)3]n的晶体结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-05 DOI: 10.1134/S0022476625070029

E. A. Filippova, P. A. Petrov, T. S. Sukhikh, M. N. Sokolov, P. A. Abramov

引用次数: 0

Selective Azide Ligand Substitution for Methylate Ligands in the (Bu4N)2[{Mo6I8}(CN)4(OMe)2] Complex （Bu4N）2[{Mo6I8}(CN)4(OMe)2]配合物中甲基化配体的选择性叠氮化物取代

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-05 DOI: 10.1134/S0022476625070091

A. S. Pronin, T. S. Sukhikh, A. A. Ryadun, Yu. V. Mironov

引用次数: 0

Structure and Hirshfeld Surface Analysis of N,N-Dimethylbenzylammonium Salts of 2,4-Dichlorophenoxyacetic and Citric Acid 2,4-二氯苯氧乙酸和柠檬酸N，N-二甲基苄基铵盐的结构和Hirshfeld表面分析

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-05 DOI: 10.1134/S002247662507011X

R. Gao, Z. Li, Y. Yang, S. Jin, D. Wang

{"title":"Structure and Hirshfeld Surface Analysis of N,N-Dimethylbenzylammonium Salts of 2,4-Dichlorophenoxyacetic and Citric Acid","authors":"R. Gao, Z. Li, Y. Yang, S. Jin, D. Wang","doi":"10.1134/S002247662507011X","DOIUrl":"10.1134/S002247662507011X","url":null,"abstract":"Both N,N-dimethylbenzylammonium salts of 2,4-dichlorophenoxyacetic and citric acid are obtained through the slow solvent evaporation method. The characterization is made done by the single crystal X-ray diffraction, IR and elemental analysis, and their melting points are also measured. The N,N-dimethylbenzylammonium at salts 1, 2 are both involved in the classical ionic N–H⋯O H-bonds. The O–H⋯O H-bonds are also present in the both salts. Apart from the classical H-bonds, the auxiliary interactions of CH–O/CH2⋯O/CH3⋯O, CH–Cl/CH3–Cl and CH2-π also help the stabilization and expansion of the whole 2D-3D packings. The influence of the major intermolecular interactions is evaluated further by the Hirshfeld surface analysis and found that the H⋯O/H⋯H contacts are dominant within both crystalline salts. For the presence of the various nonbonding associations the synthons (text{R}_{1}^{2}(5)), (text{R}_{2}^{1}(5)), (text{R}_{2}^{1}(6)), (text{R}_{2}^{1}(7)), (text{R}_{2}^{2}(8)), (text{R}_{2}^{2}(9)), (text{R}_{2}^{2}(10)), (text{R}_{2}^{2}(11)), (text{R}_{2}^{2}(12)), (text{R}_{3}^{2}(9)), (text{R}_{3}^{3}(8)), (text{R}_{3}^{3}(10)), (text{R}_{4}^{4}(11)), (text{R}_{4}^{4}(36)), (text{R}_{6}^{4}(18)) and (text{R}_{6}^{6}(36)) are enclosed. The synthon (text{R}_{2}^{2}(8)) is established in the both salts. The work here lays the robust foundation for further developing new organic crystalline salts of the N,N-dimethylbenzylamine.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 7","pages":"1440 - 1456"},"PeriodicalIF":1.4,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162031","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

Coordination Polyhedra M[CnMm] (M = Ga, In, Tl) in Crystal Structures 晶体结构中的配位多面体M[CnMm] (M = Ga, In, Tl

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-05 DOI: 10.1134/S0022476625070017

M. O. Karasev, D. V. Pushkin

引用次数: 0

Crystallogenetic Systematization of Phosphates, Arsenates, and Vanadates with ([{{text{O}}_{n}}M_{m}^{2+}]) (M2+ = Cu, Zn, Ni, Fe, Ca, Sr) Complexes of Oxo-Centered Tetrahedra 磷酸盐，砷酸盐和钒酸盐与([{{text{O}}_{n}}M_{m}^{2+}]) （M2+ = Cu, Zn, Ni, Fe, Ca, Sr）氧中心四面体配合物的结晶系统

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-05 DOI: 10.1134/S0022476625070145

V. V. Bakakin

{"title":"Crystallogenetic Systematization of Phosphates, Arsenates, and Vanadates with ([{{text{O}}_{n}}M_{m}^{2+}]) (M2+ = Cu, Zn, Ni, Fe, Ca, Sr) Complexes of Oxo-Centered Tetrahedra","authors":"V. V. Bakakin","doi":"10.1134/S0022476625070145","DOIUrl":"10.1134/S0022476625070145","url":null,"abstract":"A comparative analysis of the crystal structures of the M2+ series of phosphates, arsenates, and vanadates containing complexes of oxo-centered tetrahedra (OCCs) is reported. OCCs are considered as structural subunits forming strong polycationic fragments, and the structures are described in the cation-matrix representation. We propose a systematisation of OCC types in “pure” M2+ saltoxides and in more complex compositions formed by their combinations with M3(TO4)2 salt fragments, large M+ cations, Cl– anions, H2O molecules. The systematic review contains five groups; different composition variants are reasonably related to OCC types. Oxido-salt associates and other components are differentiated (spatially separated) in almost all structures. Comparison with OCC sulfate-molybdate structures is performed, and it is shown that the fact that the anionic OCC partners ((TO4)3– or (TO4)2–) have different charges is a crucially important difference.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 7","pages":"1491 - 1526"},"PeriodicalIF":1.4,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161846","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

Structures of Cation Coordination Shells in N,N-Dimethylformamide N，N-二甲基甲酰胺阳离子配位壳的结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-05 DOI: 10.1134/S0022476625070121

P. R. Smirnov

引用次数: 0

Synthesis and Characterization of InGaO3(ZnO)x (x = 4, 5) Obtained by Nitrate–Glycol Gel Combustion 硝酸-乙二醇凝胶燃烧制备InGaO3(ZnO)x （x = 4,5）的合成与表征

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-05 DOI: 10.1134/S0022476625070030

D. E. Zhivulin, I. A. Solizoda, G. M. Zirnik, D. A. Uchaev, A. S. Chernukha, S. A. Gudkova, D. A. Vinnik

引用次数: 0

A Heterolayered Nanocomposite Compound of Molybdenum Disulfide with Cobalt Hydroxide: Structure and Photothermal Activity in the Near IR Range 二硫化钼-氢氧化钴纳米复合材料的结构及近红外光谱光热活性

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-05 DOI: 10.1134/S002247662507008X

A. S. Goloveshkin, K. M. Sheverdina, A. V. Naumkin, A. S. Golub

引用次数: 0

Erratum to: Crystal Structure, Hirshfeld Surface Analysis and Comparative Docking Study of 2-Amino-5-Oxo-4-Phenyl-5,6,7,8-Tetrahydro-4H-Chromene-3-Carbonitrile-1,4-Dioxane 2-氨基-5-氧-4-苯基-5,6,7,8-四氢- 4h -铬-3-碳腈-1,4-二氧环的晶体结构、Hirshfeld表面分析和对比对接研究

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-05 DOI: 10.1134/S0022476625070170

L. A. Abdulsamad, M. Karadag-Alpaslan, E. B. Poyraz, M. R. Albayati, S. Salim Jasim, N. Dege

引用次数: 0

Structural and Vibrational Properties of Calcium, Strontium, Barium, and Lead Borophosphates from First Principles 基于第一性原理的钙、锶、钡和硼磷酸铅的结构和振动特性

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-07-01 DOI: 10.1134/S0022476625060095

Yu. N. Zhuravlev

{"title":"Structural and Vibrational Properties of Calcium, Strontium, Barium, and Lead Borophosphates from First Principles","authors":"Yu. N. Zhuravlev","doi":"10.1134/S0022476625060095","DOIUrl":"10.1134/S0022476625060095","url":null,"abstract":"It is shown by first-principles calculations within the density functional theory (B3LYP hybrid functional and a basis set of localized orbitals implemented in the CRYSTAL package) that the CaBPO5 and SrBPO5 borophosphates can adopt both P3121 and P3221 symmetries, whereas PbBPO5 and BaBPO5 tend to adopt the former and the latter symmetry, respectively. Three non-equivalent oxygen atoms participate in the formation of BO4 (O1, O3) tetrahedral borates, forming chains via O3 atoms, and PO4 (O1, O2) phosphates, forming chained BPO5 complexes via common O1 atoms. The latter complexes contain A cations (A = Ca, Sr, Ba, Pb), each surrounded by ten oxygen atoms AO10, two O2 pairs (nearest), O1 atom, and one pair of O3 atoms. This structure is manifested in the calculated IR, reflection, and Raman spectra whose individual bands correspond to the vibrations of structural groups with a main contribution from individual oxygen atoms. The chain structure ensures stable behavior under hydrostatic pressure with a bulk modulus above 90 GPa. Nonuniform compression of intramolecular bonds and A–O distances causes different modes of Grüneisen parameters characterizing the behavior of vibrational spectra under pressure.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 6","pages":"1211 - 1228"},"PeriodicalIF":1.4,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145160503","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