Journal of Structural Chemistry最新文献_第3页

Synthesis and Crystal Structure of Cu6O2(MoO4)3(SO4), New Copper Molybdate Oxosulfate, Structurally Related to Vergasovaite and Glikinite 新型钼酸铜氧化硫酸Cu6O2(MoO4)3（SO4）的合成与晶体结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120023

A. S. Borisov, O. I. Siidra, D. O. Charkin, G. V. Nikolaevich, A. S. Baikina, E. V. Nazarchuk, A. Holzheid

{"title":"Synthesis and Crystal Structure of Cu6O2(MoO4)3(SO4), New Copper Molybdate Oxosulfate, Structurally Related to Vergasovaite and Glikinite","authors":"A. S. Borisov, O. I. Siidra, D. O. Charkin, G. V. Nikolaevich, A. S. Baikina, E. V. Nazarchuk, A. Holzheid","doi":"10.1134/S0022476624120023","DOIUrl":"10.1134/S0022476624120023","url":null,"abstract":"We report synthesis and crystal structure of a new copper molybdate oxosulfate Cu6O2(MoO4)3(SO4). The new compound is obtained in evacuated silica ampoules at 675-725 °C. Cu6O2(MoO4)3(SO4) is monoclinic, space group P21/m, a = 7.5208(4) Å, b = 6.8602(3) Å, c = 14.0019(7) Å, β = 93.471(5)°, V = 721.09(6) Å3, R1 = 0.051. The 3D framework of the new compound consists of oxo-centered [OCu3]4+ chains and MoO4 and SO4 tetrahedra. The structural motif of the new compound is related to the previously described fumarole minerals, glikinite Zn3O(SO4)2 and vergasovaite Cu3O(MoO4)(SO4). The crystal chemical peculiarities of this group of synthetic compounds and minerals are discussed.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2371 - 2383"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890466","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}

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Synthesis, Characterization and X-Ray Crystal Structures of Schiff Base Cadmium(II) and Nickel(II) Complexes with Antibacterial Activity 具有抗菌活性的席夫碱镉（II）和镍（II）配合物的合成、表征和x射线晶体结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120187

J. -X. Liu, H. -L. Wang, W. Li, Z. You

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Synthesis and Crystal Structure of a New Non-Centrosymmetrical Layered Barium Iodide-Thiocyanate Tetrahydrate Ba(SCN)I·4H2O 新型非中心对称层状碘化钡-四水硫氰酸钡（SCN）I·4H2O的合成与晶体结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120151

V. E. Kireev, K. A. Khasanov, D. O. Charkin, S. M. Aksenov

引用次数: 0

Coordination Compound of Copper(II) with an Isonicotinohydrazide Derivative 铜（II）与异烟碱肼衍生物的配位化合物

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120163

I. S. Fomenko, I. V. Bakaev, E. S. Sedykh, P. A. Abramov, G. Makhmudi, A. L. Gushchin

{"title":"Coordination Compound of Copper(II) with an Isonicotinohydrazide Derivative","authors":"I. S. Fomenko, I. V. Bakaev, E. S. Sedykh, P. A. Abramov, G. Makhmudi, A. L. Gushchin","doi":"10.1134/S0022476624120163","DOIUrl":"10.1134/S0022476624120163","url":null,"abstract":"The {[CuCl(L)]·DMF}n complex compound is prepared by the interaction of (E)-N′-(pyridin-2-ylmethylene)isonicotinohydrazide (L) with CuCl2·2H2O in ethanol. The obtained compound is characterized by elemental analysis and IR spectroscopy; its crystal structure is determined by XRD. The compound has a polymeric structure and is composed of {CuCl(L)} fragments connected into zigzag chains due to the coordination of the pyridine nitrogen of the L ligand of one fragment to the copper atom of the neighboring fragment. The copper ion has a distorted square-pyramidal coordination environment (∠NCuO = 155.71° and ∠NCuCl = 101.16°). The unit cell containing four {[Cu(L)Cl]·DMF} fragments is calculated within the quantum chemical approach of the density functional theory. The electronic structure is analyzed; the band structure and density of states diagrams are constructed. It is shown that the electronic structure has no band gap: the Fermi level virtually coincides with the highest occupied crystal orbital (HOCO) and is equal to –5.733 eV. The HOCO and the lowest unoccupied crystal orbital (LUCO) have similar compositions, but the contribution of p orbitals of the organic ligand is higher for the LUCO. The electron density Laplacian values at the critical points of Cu–N, Cu–Cl, and Cu–O bonds indicate that these bonds belong to the intermediate type with a predominant contribution of ionic bonding.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2533 - 2543"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890021","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}

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Crystal Structure of the Gold(III) Complex with Tetrakis-(4-cyanophenyl)Porphyrin 金（III）与四-（4-氰苯基）卟啉配合物的晶体结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120175

E. E. Bardina, E. V. Makotchenko, K. P. Birin, E. S. Shremzer, I. A. Baidina, T. S. Sukhikh, A. S. Novikov, Yu. G. Gorbunova, A. L. Gushchin

引用次数: 0

Synthesis and Properties of Preyssler-Type Polyoxotungstates Formed by the Interaction Between Polyoxometalate and Lanthanide Metals 多金属氧酸盐与镧系金属相互作用形成的preyssler型多氧钨酸盐的合成与性能

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120035

Q. Zhu, V. P. Fedin, W. Yao, C. Qin

{"title":"Synthesis and Properties of Preyssler-Type Polyoxotungstates Formed by the Interaction Between Polyoxometalate and Lanthanide Metals","authors":"Q. Zhu, V. P. Fedin, W. Yao, C. Qin","doi":"10.1134/S0022476624120035","DOIUrl":"10.1134/S0022476624120035","url":null,"abstract":"POMs modified with lanthanide metals combine the advantages of POMs and lanthanide metals, and show promising properties in the fields of luminescence, magnetism, catalysis, etc. Comparing with the classical Keggin-type POMs, the Preyssler-type POMs with larger size exhibit a rich spatial structure evolution, thereby offering potential for the synthesis of polyoxometalates with excellent properties. In this paper, the Preyssler-type POMs K12.5Na1.5[NaP5W30O110] (P5W30) were selected as the research object, five polyoxometalates KNa{[Tb4(H2O)32](NaP5W30O110)}·24H2O(1), KNa{[Eu4(H2O)32](NaP5W30O110)}· ·19H2O(2), KNa{[La4(H2O)24](NaP5W30O110)}·22H2O(3), KNa{[Gd4(H2O)30](NaP5W30O110)}·20H2O(4), KNa{[Sm4(H2O)24](NaP5W30O110)}·21H2O(5) were designed and synthesized with different lanthanide metals by hydrothermal synthesis method. The effects of pH value, stoichiometric ratio and reaction temperature on the synthesis were summarized. The crystal structures of five polyoxometalates were described, and the coordination environment of lanthanide metals was analyzed. PXRD, infrared spectra, thermogravimetric and fluorescence properties of these compounds were studied.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2384 - 2394"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890013","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

Structure and Properties of Ni(II) Complexes with Heptanedione-3.5 Ni（II）与庚二酮-3.5配合物的结构与性质

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120059

M. Zhezhera, D. V. Kochelakov, P. A. Stabnikov, E. S. Vikulova

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Geometric Parameters and Shape of the Tetra-n-Butylammonium Ion and the Tetrabutyl Methane Molecule in a Vacuum and in Water According to the Data of AB Initio Calculations 真空和水中四正丁基铵离子和四丁基甲烷分子的几何参数和形状

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S002247662412014X

V. S. Soldatov, T. V. Bezyazychnaya

{"title":"Geometric Parameters and Shape of the Tetra-n-Butylammonium Ion and the Tetrabutyl Methane Molecule in a Vacuum and in Water According to the Data of AB Initio Calculations","authors":"V. S. Soldatov, T. V. Bezyazychnaya","doi":"10.1134/S002247662412014X","DOIUrl":"10.1134/S002247662412014X","url":null,"abstract":"The shape of ions of quaternary ammonium bases should be known to correctly interpret the properties of their salts; however, there is almost no available numerical data on geometric parameters of their molecules. We report ab initio (HF/6-31G) calculation data on the structure of an all-atom model of the cluster containing one ion pair of tetrabutylammonium bromide TBA+Br– in a vacuum and in a water environment. The same calculations are performed for its neutral structural analogue tetrabutylmethane (TBM). The following geometric parameters are reported: distances from the central atom to the terminal carbon and hydrogen atoms; distances between terminal atoms; excess charges on hydrogen atoms and angles between atoms characterizing the structure; volumes of structures approximating real species; average numbers and lengths of hydrogen bonds in water molecules depending on the distance to the central atom of the species. It is shown that the determined shapes correspond to irregular tetrahedra with densely packed hydrocarbon radicals. The shape and size of TBA+ and TBM are almost identical and do not depend on the environment or the electric charge on the central atom.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2511 - 2521"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890018","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}

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Structural and Thermophysical Characteristics of Liquid Furfural at 298 K under Atmospheric Pressure 298 K常压下液态糠醛的结构和热物理特性

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120084

A. V. Teplukhin

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Theoretical Study of the Interaction Between Favipiravir and Fluorinated Boron Nitride Fullerene 法匹拉韦与氟化氮化硼富勒烯相互作用的理论研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120126

L. S. Zubkov, E. B. Kalika, K. S. Grishakov, M. M. Maslov, K. P. Katin

引用次数: 0