Journal of Structural Chemistry最新文献_第3页

Aluminum Dihalide Complexes Based on the 1,2-bis[(2,6-dibenzhydryl-4-methylphenyl)imino]Acenaphthene Ligand 基于 1,2-双[(2,6-二苯甲基-4-甲基苯基)亚氨基]苊配体的二卤化铝配合物

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090142

M. V. Moskalev, N. L. Bazyakina, E. V. Baranov, I. L. Fedyushkin

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Lanthanide Coordination Compounds with Benzothiazolate Ligands: Synthesis, Structure and Luminescent Properties: Review 具有苯并噻唑配体的镧系配合物：合成、结构和发光特性：综述

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090130

V. A. Ilichev, L. I. Silantyeva, A. F. Rogozhin, M. N. Bochkarev

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Co(II) Coordination Compound: Structural and Computational Insights via Crystal Structure, DFT, MEP, NBO and Hirshfeld Surface Analyses Co(II)配位化合物：通过晶体结构、DFT、MEP、NBO 和 Hirshfeld 表面分析获得的结构和计算见解

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090154

M. Guin, M. Afzal, B. Jana, S. Halder, S. Chatterjee, S. Konar

{"title":"Co(II) Coordination Compound: Structural and Computational Insights via Crystal Structure, DFT, MEP, NBO and Hirshfeld Surface Analyses","authors":"M. Guin, M. Afzal, B. Jana, S. Halder, S. Chatterjee, S. Konar","doi":"10.1134/S0022476624090154","DOIUrl":"10.1134/S0022476624090154","url":null,"abstract":"A new coordination compound of Co(II) [Co(pydc)2](pydcH2)(Hapy)(H2O)5 (1) (where, pydcH2 = pyridine-2,6-dicarboxylic acid; Hapy = protonated 2- aminopyridine) was synthesized and characterized by single crystal X-ray diffraction (SC-XRD) analyses. Crystallographic analysis (CIF file CCDC no. 2236169) revealed that complex 1 has distorted octahedral geometry with pydc coordinated as a tridentate ligand to a metal ion. The electronic structure of the complex was determined using DFT calculations with pseudo potential of LANL2DZ basis function for Cobalt atom while B3LYP/GEN level using 6-31+G* basis set for other atoms. The optimized structure can reproduce the crystal structure with good accuracy at this computational level. Frontier molecular orbital analysis and molecular electrostatic potential (MEP) have been evaluated to understand the reactivity characteristics of the complex. Natural bond orbital analysis illustrates the charge transfer between the donor and acceptor sites of the investigated complex. Further, the intermolecular contacts of the complex areanalyzed through Hirshfeld surface analysis and finger print plots.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1875 - 1885"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409457","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, Structure, and Magnetic Properties of the Cu(hfac)2 Complex with a Dichlorophenyl-Substituted Nitronylnitroxyl 二氯苯基取代硝基硝基的 Cu(hfac)2 复合物的合成、结构和磁性能

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI: 10.1134/S0022476624090129

N. A. Artiukhova, E. V. Tretyakov, K. A. Smirnova, G. A. Letyagin, G. V. Romanenko, A. S. Bogomyakov

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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}

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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