Journal of Structural Chemistry最新文献_第9页

Electronic Structures of Alaninehydroximate 15-Metallacrowns-5 with Lanthanum(III), Cerium(III), and Praseodymium(III) Ions 含有镧（III）、铈（III）和镨（III）离子的丙氨酸羟基 15-金属冕-5 的电子结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090075

G. Yu. Zhigulin

{"title":"Electronic Structures of Alaninehydroximate 15-Metallacrowns-5 with Lanthanum(III), Cerium(III), and Praseodymium(III) Ions","authors":"G. Yu. Zhigulin","doi":"10.1134/S0022476624090075","DOIUrl":"10.1134/S0022476624090075","url":null,"abstract":"Molecular and electronic structures of heterobimetallic Ln(III)–Cu(II) C5-symmetric metallamacrocycles (15-metallacrowns-5) bearing L-α-alaninehydroximate (Alaha) ligands are studied by density functional theory (DFT). Full structural DFT optimizations are performed for complexes of the composition {Ln(H2O)4[15-MCCu(II)Alaha-5]}3+ (Ln = La, Ce, Pr) in high- and low-spin states using the PBE functional in the scalar-relativistic approximation. The spin states modeled are: sextet, quartet, and doublet for the La(III)–Cu(II) complex; septet, quintet, triplet, and open-shell singlet for the Ce(III)–Cu(II) complex; octet, sextet, quartet, and doublet for the Pr(III)–Cu(II) complex. The involvement of all unpaired electrons in antiferromagnetic interactions substantially decreases the Gibbs free energy of the singlet Ce(III)–Cu(II) complex compared to that of the doublet La(III)–Cu(II) and Pr(III)–Cu(II) derivatives: –4.4 kcal/mol, \u0000–2.0 kcal/mol, and –2.2 kcal/mol respectively (at 5 K). Spin density distributions, electron localization functions (ELFs), and the Laplacian of the electron density in 15-MC-5 reveal Oh and D6h types of the f electron density symmetry around the Ce and Pr nuclei respectively. The effect of the 15-MC-5 metallamacrocyclic environment on the outer electron shell of the central diamagnetic ion is exemplified by the La(III)–Cu(II) complex. The topological parameters of the electron density are calculated at (3, –1) bond critical points for metal–ligand interactions using the quantum theory of atoms in molecules (QTAIM).","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1757 - 1773"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409452","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

Effect of sp2-Hybridized Carbon Inclusions in Diamond Films on the Sensor Performance Toward Synchrotron Radiation 金刚石薄膜中的 sp2 杂化碳夹杂物对同步辐射传感器性能的影响

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090087

O. V. Sedelinikova, D. V. Gorodetskiy, A. D. Fedorenko, K. I. Baskakova, A. G. Paddubskaya, O. V. Korolik, N. I. Valynets, A. D. Nikolenko, A. V. Okotrub

{"title":"Effect of sp2-Hybridized Carbon Inclusions in Diamond Films on the Sensor Performance Toward Synchrotron Radiation","authors":"O. V. Sedelinikova, D. V. Gorodetskiy, A. D. Fedorenko, K. I. Baskakova, A. G. Paddubskaya, O. V. Korolik, N. I. Valynets, A. D. Nikolenko, A. V. Okotrub","doi":"10.1134/S0022476624090087","DOIUrl":"10.1134/S0022476624090087","url":null,"abstract":"We present a study of the structural features of polycrystalline a diamond film (PCDF) synthesized by the microwave plasma-enhanced chemical vapor deposition method from a hydrogen/pentane mixture and consider its photoelectric response to synchrotron radiation. Raman spectroscopy analysis of the PCDF cross-section revealed the presence of sp2-hybridized inclusions. As the distance from the PCDF growth surface increases, the amount of the non-diamond phase also increases, while its morphology changes from amorphous to crystalline graphite-like carbon. The investigation of the photoelectric response of PCDF was carried out at the “Cosmos” station using synchrotron radiation from the VEPP-4M storage ring. The PCDF detector exhibited maximum sensitivity at low bias voltage. This effect was attributed to the increased efficiency of collecting photo-induced charge carriers from the diamond to the sp2-hybridized inclusions followed by their subsequent transport through conductive paths along the boundaries between diamond crystallites.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1774 - 1783"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409448","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

Electronic Structure of NoO2 二氧化氮的电子结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090105

Yu. A. Teterin, M. V. Ryzhkov, A. E. Putkov, K. I. Maslakov, A. Yu. Teterin, K. E. Ivanov, S. N. Kalmykov, V. G. Petrov

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Deformcell: a Python Script to Simplify and Fasten Mechanical Properties Calculations of Molecular Crystals in VASP Package for Research and Teaching Purposes Deformcell：用于简化和加速 VASP 软件包中分子晶体力学性能计算的 Python 脚本，可用于研究和教学目的

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090099

A. S. Dubok, D. A. Rychkov

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Synthesis, Structural Investigation and Hirshfeld Surface Analyses of Two Imidazolinone Based Heterocyclic Compounds 两种咪唑啉酮基杂环化合物的合成、结构研究和希尔施菲尔德表面分析

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090117

S. Abdullah, S. Deka, F. Abid, S. Sharma, J. K. Nath, B. K. Rajbongshi

{"title":"Synthesis, Structural Investigation and Hirshfeld Surface Analyses of Two Imidazolinone Based Heterocyclic Compounds","authors":"S. Abdullah, S. Deka, F. Abid, S. Sharma, J. K. Nath, B. K. Rajbongshi","doi":"10.1134/S0022476624090117","DOIUrl":"10.1134/S0022476624090117","url":null,"abstract":"Two derivatives of imidazolinones, specifically DMPI {(4Z)-4-(4-(dimethylamino)benzylidene)-2-methyl-1,4-dihydro-5H-imidazolin-5-one} and MMPI {(4Z)-4-(4-methoxybenzylidene)-2-methyl-1-((pyridin-3-yl)methyl)-1,4-dihydro-5H-imidazolin-5-one} are reported which were synthesized under reflux conditions. Both the ligands are characterized with different analytical techniques including NMR spectroscopy, mass spectrometry, IR Spectroscopy. The subsequent elucidation of their solid-state structures was achieved through the single crystal X-ray diffraction method, providing detailed insights into their molecular arrangements. In the crystalline lattice, the asymmetric unit of DMPI comprises a solitary DMPI molecule, whereas MMPI reveals a more intricate arrangement with four molecules within its asymmetric unit. Various types of supramolecular interactions such as C–H⋯O, C–H⋯N, C–H⋯π and π⋯π interactions are observed in the X-ray structures where a trifurcated C–H⋯O bonds are also observed in both the ligands. All these interactions guide the formation of 3D supramolecular architecture in the solid-state of both compounds. Besides these, the 2D fingerprint and Hirshfeld surface analysis computations were served to prove and quantify various supramolecular interactions within the crystal lattice.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1805 - 1815"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409458","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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XRD Study of β-Aminophosphine and its Perfluoro-2,1,3-Benzothiadiazole Based Oxide β-氨基膦及其全氟-2,1,3-苯并噻二唑基氧化物的 XRD 研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090014

B. Y. Savkov, R. V. Duritsyn, S. N. Konchenko, T. S. Sukhikh

{"title":"XRD Study of β-Aminophosphine and its Perfluoro-2,1,3-Benzothiadiazole Based Oxide","authors":"B. Y. Savkov, R. V. Duritsyn, S. N. Konchenko, T. S. Sukhikh","doi":"10.1134/S0022476624090014","DOIUrl":"10.1134/S0022476624090014","url":null,"abstract":"N-(2-(diphenylphosphino)ethyl)-4,6,7-trifluoro-2,1,3-benzothiadiazol-5-amine (Ph2PCH2CH2NH-btd-F3 (PCCN)) is prepared by the reaction of 4,5,6,7-tetrafluoro-2,1,3-benzothiadiazole (btd-F4) with 2-(diphenylphosphino)ethyl-1-amine (Ph2PCH2CH2NH2) leading to the nucleophilic substitution of F– by a phosphinamide fragment (Ph2PCH2CH2NH)– in btd-F4. Phase 1 (a product of cocrystallization of PCCN (85%) and its oxide Ph2P(O)CH2CH2NH–btd-F3 (POCCN, 15%)) is obtained by the separation of the mixture of products by thin-layer chromatography and subsequent evaporation of the solution. POCCN is obtained preparatively using the oxidation of PCCN by hydrogen peroxide. Phase 1, two polymorphs of POCCN (2 and 4), and the POCCN·C6H6 solvatomorph (3) are characterized by XRD. The P–C–C–N fragment in these phases adopts either a bent gauche-conformation with an intramolecular N–H⋯O hydrogen bond or an anti-conformation stabilized by a pair of intermolecular hydrogen bonds combining the molecules into a dimer. According to the DFT data, gauche-POCCN has a larger negative electrostatic potential at F and N than anti-POCCN, i.e. the btd-F3 fragment of the first conformation is more likely to participate in predominantly electrostatic intermolecular interactions.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1679 - 1691"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409459","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 Solvate Environment of Metal Ions in Dimethylsulfoxide 二甲基亚砜中金属离子溶解环境的结构参数

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090038

P. R. Smirnov

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Structural Diversity of Octa- and Hexadecafluorinated Tin(II) and Tin(IV) Phthalocyanines 八氟和十六氟锡(II)和锡(IV)酞菁的结构多样性

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S002247662409004X

D. D. Klyamer, A. S. Sukhikh, D. V. Bonegardt, I. P. Asanov, T. V. Basova

{"title":"Structural Diversity of Octa- and Hexadecafluorinated Tin(II) and Tin(IV) Phthalocyanines","authors":"D. D. Klyamer, A. S. Sukhikh, D. V. Bonegardt, I. P. Asanov, T. V. Basova","doi":"10.1134/S002247662409004X","DOIUrl":"10.1134/S002247662409004X","url":null,"abstract":"In this work crystal structures of octa- and hexadecafluoro-substituted tin(II) and tin(IV) phthalocyanines are shown. Complexes were obtained by fusing of fluorinated phthalonitriles with SnCl2 (Method 1) and refluxing the initial reagents in 1-chloronaphthalene (Method 2). In the case of octafluorosubstituted tin complexes it has been shown that during synthesis by the Method 1, Sn(II)PcF8 complexes are formed. At the same time, during the synthesis by the Method 2, Sn(IV)Cl2PcF8 complexes are obtained. It was demonstrated that not only the synthesis method but also the number of fluorine substituents affects the composition and structure of the obtained complexes. Unlike octasubstituted derivatives, only tin(IV) complexes are formed during the synthesis of hexadecafluorosubstituted phthalocyanines using both methods. Thus, when fusing tetrafluorophthalonitrile with SnCl2, halogen atoms are exchanged and a mixture of monomeric SnF2(PcF15Cl) and dimeric Sn2F3(PcF15Cl)2 complexes is formed. The synthesis in solution leads to the formation of SnCl2PcF16, which crystallizes together with 1-chloronapthalene solvate molecules. The effect of heating and vacuum sublimation on the transformation of Sn(IV) phthalocyanines is also studied.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1720 - 1735"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409468","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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Comparative Study of Structural Properties of Bulk and Aluminum Oxide Supported Ce1–xNixOy Oxides 块状和氧化铝支撑 Ce1-xNixOy 氧化物结构特性的比较研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090026

E. V. Matus, E. N. Kovalenko, A. V. Kapishnikov, A. A. Leonova, A. P. Nikitin, O. A. Stonkus, V. A. Ushakov, S. A. Yashnik, O. B. Sukhova, M. A. Kerzhentsev

{"title":"Comparative Study of Structural Properties of Bulk and Aluminum Oxide Supported Ce1–xNixOy Oxides","authors":"E. V. Matus, E. N. Kovalenko, A. V. Kapishnikov, A. A. Leonova, A. P. Nikitin, O. A. Stonkus, V. A. Ushakov, S. A. Yashnik, O. B. Sukhova, M. A. Kerzhentsev","doi":"10.1134/S0022476624090026","DOIUrl":"10.1134/S0022476624090026","url":null,"abstract":"A comparative analysis of the properties of bulk and aluminum oxide supported Ce1–xNixOy oxides (x = 0.2-0.8; y = 1.2-1.8) exhibiting catalytic activity in reforming reactions is performed using a complex of physical and chemical methods (thermal analysis, low-temperature nitrogen adsorption, powder XRD, Raman spectroscopy, electron microscopy, hydrogen temperature-programmed reduction). It is shown that the obtained samples are mesoporous materials with a specific surface area of 100±10 m2/g, containing substitutional solid solutions with fluorite cubic structure in their composition. In contrast to bulk Ce1–xNixOy complex oxide samples, the Ce1–xNixOy/Al2O3 material exhibits resistance to sintering during high temperature treatments in the course of activation and the subsequent reaction. At the same time, the formation temperature of metal Ni particles increases (540 °C vs. 350 °C) and the dispersion of the Ni0 phase after the reaction is preserved (6.5 nm vs. 50 nm). A relationship between characteristics of these materials and their functional properties is revealed.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1692 - 1706"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409460","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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Phase Relations Between Na3Nd(BO3)2, Na3Nd2(BO3)3, NdBO3 and Their Luminescence Properties Na3Nd(BO3)2、Na3Nd2(BO3)3 和 NdBO3 之间的相位关系及其发光特性

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090051

A. B. Kuznetsov, A. Y. Jamous, V. A. Svetlichnyi, K. A. Kokh

引用次数: 0