Journal of Structural Chemistry最新文献_第8页

tris-Ethylenediamine Complexes of Rhodium(III) and Iridium(III): Synthesis, Crystal Structures, and Formation of Double Complex Salts with Oxalato Cuprate(II) 铑（III）和铱（III）的三-乙二胺配合物：与草酸铜（II）的合成、晶体结构和双配合盐的形成

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-05-08 DOI: 10.1134/S0022476626040128

V. I. Sinitsa, P. S. Smirnov, E. Yu. Filatov, N. V. Kuratieva, P. E. Plyusnin, S. V. Korenev

{"title":"tris-Ethylenediamine Complexes of Rhodium(III) and Iridium(III): Synthesis, Crystal Structures, and Formation of Double Complex Salts with Oxalato Cuprate(II)","authors":"V. I. Sinitsa, P. S. Smirnov, E. Yu. Filatov, N. V. Kuratieva, P. E. Plyusnin, S. V. Korenev","doi":"10.1134/S0022476626040128","DOIUrl":"10.1134/S0022476626040128","url":null,"abstract":"Optimal synthesis procedures with the use of the hydrothermal approach and providing high yields are developed for complex salts [M(en)3]X3·nH2O (M = Rh, Ir; X = Cl, I), and new double complex salts (DCSs) with oxalato cuprate(II) are also obtained. [M(en)3]I3·H2O (M = Rh, Ir) and [M(en)3]2[Cu(H2O)(C2O4)2]2[Cu(H2O)2(C2O4)2]·nH2O (M = Rh, Ir) DCSs are structurally characterized for the first time. These compounds are isostructural to similar cobalt salts. The crystal structures of [Ir(en)3]Cl3·0.25KCl·3.25H2O, [Rh(en)3]Cl3·0.5KCl·3H2O, and [Ir(en)3][Cu(H2O)2(C2O4)2]0.5[CuI2 (C2O4)2]0.5·5H2O salts are determined. Thermal destruction processes of DCSs are studied in detail in reducing and inert atmospheres. Thermal decomposition of the compounds is shown to lead to the formation of stable and metastable MxCu1–x (M = Rh, Ir) solid solutions.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"841 - 854"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830180","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

Atomic Charge Distribution and Chemical Bonding in Isolated Molecules of 3,4-Dihydro-1H-Benzo[c][1,2]Thiazine 2,2-Dioxide Derivatives 3,4-二氢- 1h -苯并[c][1,2]噻嗪2,2-二氧化物衍生物的原子电荷分布和化学成键

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-05-08 DOI: 10.1134/S0022476626040013

S. V. Kartashov, A. P. Fedonin, R. R. Fayzullin

引用次数: 0

Copper(I) Thiocyanate Complex with 2-Benzylthio-4-(3,5-dimethyl-1H-pyrazol-1-yl)Pyrimidine: Synthesis, Polymorphism, and Luminescence 硫氰酸铜与2-苄基硫-4-（3,5-二甲基- 1h -吡唑-1-酰基）嘧啶配合物：合成、多态性和发光

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-05-08 DOI: 10.1134/S0022476626040062

S. V. Skvortsova, F. K. Verkhov

{"title":"Copper(I) Thiocyanate Complex with 2-Benzylthio-4-(3,5-dimethyl-1H-pyrazol-1-yl)Pyrimidine: Synthesis, Polymorphism, and Luminescence","authors":"S. V. Skvortsova, F. K. Verkhov","doi":"10.1134/S0022476626040062","DOIUrl":"10.1134/S0022476626040062","url":null,"abstract":"A copper(I) thiocyanate complex with 2-benzylthio-4-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine (L) is prepared. According to the SC-XRD data, this complex is a ladder-like 1D coordination polymer [Cu2L2(SCN)2]n (P21/c space group). The ladder structure of the polymer is formed by bridging SCN– ions coordinated to Cu+ ions by N and S atoms, while the S atom is coordinated to two Cu+ ions. Thus, SCN– ions in this structure exhibit N,μ-S coordination. The L molecules are coordinated to Cu+ ions in monodentate mode via the N1 atom of the pyrimidine ring. The complex demonstrates green luminescence (λmax = 530 nm). Along with [Cu2L2(SCN)2]n, two other modifications of this complex - α-([CuL(SCN)] MeCN)n (P21/c space group) and β-([CuL(SCN)]·0.5MeCN)n (Aea2 space group) were characterized by SC-XRD, and it was shown that these complexes have a chained zigzag structure due to the N,S-coordination of SCN– ions, while L molecules are coordinated to the Cu+ ions in bidentate-cyclic mode via the N2 atom of the pyrimidine ring and the N4 atom of the pyrazole ring.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"776 - 786"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830110","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

Molecular and Crystal Structure of 1,2,3-Tribenzylthiobenzene and 1,2-Dibenzylthio-3-Fluorobenzene According to XRD Data and Density Functional Theory Computations 根据XRD数据和密度泛函理论计算1,2,3-三苄基噻吩和1,2-二苄基噻吩-3-氟苯的分子和晶体结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-05-08 DOI: 10.1134/S0022476626040153

A. A. Buravlev, I. Y. Bagryanskaya, A. Yu. Makarov

{"title":"Molecular and Crystal Structure of 1,2,3-Tribenzylthiobenzene and 1,2-Dibenzylthio-3-Fluorobenzene According to XRD Data and Density Functional Theory Computations","authors":"A. A. Buravlev, I. Y. Bagryanskaya, A. Yu. Makarov","doi":"10.1134/S0022476626040153","DOIUrl":"10.1134/S0022476626040153","url":null,"abstract":"1,2,3-Tribenzylthiobenzene and 1,2-dibenzylthio-3-fluorobenzene are prepared and characterized by XRD. The crystals of both compounds feature intermolecular C–H⋯π interactions with 2.74-2.78 Å distances to the benzene ring planes. The 1,2-dibenzylthio-3-fluorobenzene crystal also displays inter- and intramolecular C–F⋯π interactions so that the distances to the planes are 3.42 Å and 3.44 Å, respectively. A conformational analysis of free molecules of these compounds was performed by the GOAT/XTB method, and the determined global minima were optimized by the B3LYP/def2-TZVPP method. In the identified minimum-energy conformations, all pairs of benzene rings adopt a gauche orientation with respect to the CH2–S bonds. These “folded” compact conformations differ strongly from those observed in crystals where one benzyl group of each conformation adopts a gauche orientation with respect to the central benzene ring. The energy differences between the conformations observed in crystals and the optimized ones are 60.7 kJ/mol for 1,2,3-tribenzylthiobenzene and 22.6 kJ/mol for 1,2-dibenzylthio-3-fluorobenzene, i.e. several times smaller than the energies of intermolecular interactions in crystals calculated by the same method (222.4 kJ/mol and 170.3 kJ/mol, respectively).","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"882 - 892"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830176","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 Growth and Luminescent Characteristics of Li–Ba Fluorides, Borates, and Fluoroborates Doped with REE (REE = Sm, Eu, Tb) 稀土（REE = Sm, Eu, Tb）掺杂锂钡氟化物、硼酸盐和氟硼酸盐的晶体生长和发光特性

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-05-08 DOI: 10.1134/S0022476626040104

E. A. Simonova, D. M. Khramtsova, A. A. Goreyavcheva, E. N. Nigmatulina

{"title":"Crystal Growth and Luminescent Characteristics of Li–Ba Fluorides, Borates, and Fluoroborates Doped with REE (REE = Sm, Eu, Tb)","authors":"E. A. Simonova, D. M. Khramtsova, A. A. Goreyavcheva, E. N. Nigmatulina","doi":"10.1134/S0022476626040104","DOIUrl":"10.1134/S0022476626040104","url":null,"abstract":"Our work studies the crystal growth and luminescent characteristics of lithium-barium fluorides, borates, and fluoroborates (LiBaF3, LiBa2B5O10, LiBa12(BO3)7F4) doped with rare-earth elements (REE = Sm, Eu, Tb). The crystals are successfully grown by solution-melt crystallization in the quadruple Li, Ba, B // O, F mutual system. The crystal chemical analysis, the study of the chemical composition, and the detailed investigation of photoluminescence and excitation spectra are performed. The effective inclusion of REE into the matrix structure is determined, with pure matrices demonstrating own defective blue-light blue luminescence. It is shown that LiBa2B5O10 and LiBaF3 are effective matrices for Eu3+ ions, providing intense orange-red luminescence. The LiBa12(BO3)7F4 crystals demonstrate the greatest flexibility in color tuning (from bright green with Tb3+ to orange-red with Sm3+) and intricate concentration-dependent energy transfer between Tb3+ and Eu3+ that allows color management in a wide range.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"815 - 826"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830179","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 Parameters of the Nearest Environment of Ions in Nickel Chloride Aqueous Solutions According to XRD Data 基于XRD数据的离子在氯化镍水溶液中最近环境的结构参数

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-05-08 DOI: 10.1134/S0022476626040189

P. R. Smirnov, O. V. Grechin

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Structures and Nonlinear Optical Properties of the Functionalized Porphyrin with the Alkalides: a DFT Study 碱化物功能化卟啉的结构和非线性光学性质：DFT研究

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-05-08 DOI: 10.1134/S0022476626040177

Y. Lu, X. Li

{"title":"Structures and Nonlinear Optical Properties of the Functionalized Porphyrin with the Alkalides: a DFT Study","authors":"Y. Lu, X. Li","doi":"10.1134/S0022476626040177","DOIUrl":"10.1134/S0022476626040177","url":null,"abstract":"Nonlinear optical materials have potential applications in optical signal processing, photovoltaic conversion, and optical information storage. As organic conjugated material, its high second-order nonlinear optical (NLO) properties can be produced due to the introduction of alkali metal species on porphyrin surface. In order to investigate the effects of alkali metal atoms on the second-order NLO properties of porphyrin derivative (PYD) complexes, a series of novel alkali metal porphyrin derivatives (M@PYD and M2F@PYD, M = Li, Na, K) are systematically studied using the density-functional theory calculations. Firstly, the stable structures of all the complexes are confirmed, and the high chemical stability of alkali metal porphyrin complexes is explored by the analysis of binding energy. The nonlinear optical properties of stable structures are analyzed to obtain the dipole moments, polarizabilities and the static first hyperpolarizabilities of the functionalized complexes. The calculated results show that the system has the maximum static first hyperpolarizability (β0 = 2457.573 a.u.) when the Na2F molecule is introduced onto the PYD surface, whereas M@PYD has relatively small static first hyperpolarizability. The present findings will provide the important reference for designing the high-performance porphyrin-based NLO materials.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"903 - 914"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830171","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 “Clickable” Boron Difluoride Formazanate “可点击”二氟化硼甲酸乙酯的合成与结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-05-08 DOI: 10.1134/S0022476626040190

D. N. Konshina, I. A. Lupanova, E. A. Spesivaya, I. V. Sukhno, V. V. Konshin

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Synthesis, Characterization and Crystal Structures of Aroylhydrazones Derived from 4-Hydroxy-3-Nitrobenzaldehyde with Various Hydrazides 4-羟基-3-硝基苯甲醛衍生物的合成、表征及晶体结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-05-08 DOI: 10.1134/S0022476626040165

Y. Wang, W. Li, N. Song

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IF 1.4 4区化学