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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
{"title":"Structure and Properties of Ni(II) Complexes with Heptanedione-3.5","authors":"M. Zhezhera,&nbsp;D. V. Kochelakov,&nbsp;P. A. Stabnikov,&nbsp;E. S. Vikulova","doi":"10.1134/S0022476624120059","DOIUrl":"10.1134/S0022476624120059","url":null,"abstract":"<p>The influence of the size of the β-diketonate ligand substituent on the structure and thermal properties of volatile Ni(II) complexes is determined. To this aim, a corresponding heptanedione-3.5 (Hhd) derivative is prepared. The structures of [Ni<sub>3</sub>(hd)<sub>6</sub>] and its derivatives [Ni<sub>4</sub>(OMe)<sub>4</sub>(hd)<sub>4</sub>(MeOH)<sub>4</sub>] and [Ni<sub>3</sub>(OH) (hd)<sub>5</sub>(H<sub>2</sub>O)]<sub>2</sub> are studied by XRD. The trinuclear complex is similar to its simplest β-diketonate analogue. Such a tetranuclear structure is typical for mixed-ligand alkoxy-β-diketonate divalent metal complexes, whereas the hexuclear structure is unique. Thermal properties of Ni(II) β-diketonates in the series L = <i>R</i>C(O)CHC(O)<i>R</i>, <i>R</i> = Me, Et, <i>t</i>Bu are compared by the thermogravimetry method.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2406 - 2419"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890015","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
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,&nbsp;T. V. Bezyazychnaya","doi":"10.1134/S002247662412014X","DOIUrl":"10.1134/S002247662412014X","url":null,"abstract":"<p>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<sup>+</sup>Br<sup>–</sup> 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<sup>+</sup> and TBM are almost identical and do not depend on the environment or the electric charge on the central atom.</p>","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}
引用次数: 0
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
{"title":"Structural and Thermophysical Characteristics of Liquid Furfural at 298 K under Atmospheric Pressure","authors":"A. V. Teplukhin","doi":"10.1134/S0022476624120084","DOIUrl":"10.1134/S0022476624120084","url":null,"abstract":"<p>An all-atom model of the furfural molecule is proposed. The model is a system of two formally independent configurationally rigid fragments linked by a single covalent bond with a limited range of deformations. Using this model, structural and thermophysical characteristics (density, heat of evaporation, specific isobaric heat capacity, coefficients of isothermal compressibility and volumetric thermal expansion, dielectric constant) of liquid furfural at 298 K under atmospheric pressure are calculated by the Monte Carlo method. It is established that the fraction of <i>trans</i>-conformers at 298 K is 84.5% in the gas phase and as low as 32.3% in the liquid phase. The analysis of instantaneous and vibrationally averaged structures of the simulated system shows that the fraction of molecules participating in the formation of stack-type associates is 15-16%.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2438 - 2448"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889501","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
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
{"title":"Theoretical Study of the Interaction Between Favipiravir and Fluorinated Boron Nitride Fullerene","authors":"L. S. Zubkov,&nbsp;E. B. Kalika,&nbsp;K. S. Grishakov,&nbsp;M. M. Maslov,&nbsp;K. P. Katin","doi":"10.1134/S0022476624120126","DOIUrl":"10.1134/S0022476624120126","url":null,"abstract":"<p>The effect of fluorination of boron nitride fullerene B<sub>12</sub>N<sub>12</sub> on its activity towards the favipiravir molecule (a drug against the COVID-19 virus) is studied by the density functional theory. Two types of fullerene fluorination are considered: external doping with the formation of the B<sub>12</sub>N<sub>12</sub>F<sub>2</sub> structure and endohedral doping with the formation of the F<sup>–</sup>@B<sub>12</sub>N<sub>12</sub> complex. It is shown that fluorinated clusters can attach favipiravir by the same mechanism as initial fullerene. It is found that the interaction between the drug and the endohedral complex is too weak, while external doping by fluorine increases the binding energy between the cluster and the drug.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2489 - 2498"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890456","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 of New Diffractaic Acid Derivatives and a Study of their Activity Against the Strain A2 RSV 新型衍射酸衍生物的合成及其抗A2 RSV活性研究
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120096
A. S. Filimonov, A. A. Diveikina, O. A. Luzina, A. A. Shtro, A. V. Galochkina, A. M. Klabukov, D. N. Razgulyaeva, N. F. Salakhutdinov
{"title":"Synthesis of New Diffractaic Acid Derivatives and a Study of their Activity Against the Strain A2 RSV","authors":"A. S. Filimonov,&nbsp;A. A. Diveikina,&nbsp;O. A. Luzina,&nbsp;A. A. Shtro,&nbsp;A. V. Galochkina,&nbsp;A. M. Klabukov,&nbsp;D. N. Razgulyaeva,&nbsp;N. F. Salakhutdinov","doi":"10.1134/S0022476624120096","DOIUrl":"10.1134/S0022476624120096","url":null,"abstract":"<p>We report a two-step synthesis of benzyl diffractate ethers through the preparation of intermediate benzyl diffractate ethers with an alkyl substituent containing a terminal bromine atom. A series of new diffractaic acid based ethers are synthesized by replacing the bromine atom with various N- and S-nucleophiles. It is shown that benzyl diffractate derivatives exhibit pronounced antiviral <i>in vitro</i> activity against the strain A2 respiratory syncytial virus in a low micromolar concentration range. The dependence of the antiviral activity and cytotoxicity on the compound structure is determined. The analysis of biological activity data revealed two compounds of the active antiviral agents category with the selectivity indices 11.0 and 31.3.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2449 - 2465"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889499","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
Study of the Effect of Synthesis Parameters on the Phase Formation Conditions for Indium, Gallium, and Zinc Oxides 合成参数对铟、镓、锌氧化物相形成条件影响的研究
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120060
I. A. Solizoda, S. A. Sozykin, G. M. AuthorName Chernukha, S. A. Gudkova, D. A. Vinnik
{"title":"Study of the Effect of Synthesis Parameters on the Phase Formation Conditions for Indium, Gallium, and Zinc Oxides","authors":"I. A. Solizoda,&nbsp;S. A. Sozykin,&nbsp;G. M. AuthorName Chernukha,&nbsp;S. A. Gudkova,&nbsp;D. A. Vinnik","doi":"10.1134/S0022476624120060","DOIUrl":"10.1134/S0022476624120060","url":null,"abstract":"<p>A universal technique is described for producing nanostructured indium, gallium, and zinc oxides by the sol-gel method from respective metal nitrates with ethylene glycol as a complexing agent. The powder X-ray diffraction analysis of the samples obtained evidences that they do not contain noticeable concentrations of impurities, and their unit cell parameters are typical of these compounds. The microstructures of the samples are studied by electron microscopy. The band gap is determined based on diffuse reflectance of the samples using the Kubelka–Munk method, and it is shown that its boundaries correspond to the available literature data.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2420 - 2428"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890016","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
Nickel(II) Complexes Based on Pyridyl- and Quinolyl-Containing Dialkylphosphine Oxides 含吡啶基和喹啉基二烷基膦氧化物的镍（II）配合物
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120138
K. R. Enikeeva, I. A. Litvinov, A. P. Lyubina, A. D. Voloshina, E. I. Musina, A. A. Karasik
{"title":"Nickel(II) Complexes Based on Pyridyl- and Quinolyl-Containing Dialkylphosphine Oxides","authors":"K. R. Enikeeva,&nbsp;I. A. Litvinov,&nbsp;A. P. Lyubina,&nbsp;A. D. Voloshina,&nbsp;E. I. Musina,&nbsp;A. A. Karasik","doi":"10.1134/S0022476624120138","DOIUrl":"10.1134/S0022476624120138","url":null,"abstract":"<p>The [Ni(<b>L1</b>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](BF<sub>4</sub>)<sub>2</sub>(<b>1-H</b><sub><b>2</b></sub><b>O</b>) and [Ni(<b>L2</b>)<sub>2</sub>](BF<sub>4</sub>)<sub>2</sub> (<b>2</b>) bis-chelate nickel(II) complexes based on 1,5-N,O-ligands, namely, (diisopropyl(pyridin-2-ylmethyl)phosphine oxide <b>L1 </b>and diisopropyl(quinolin-2-ylmethyl)phosphine oxide <b>L2</b>) are prepared. The structure and composition of <b>1-H</b><sub><b>2</b></sub><b>O</b> and <b>2</b> are confirmed by mass spectroscopy, IR spectroscopy, thermogravimetric analysis, and elemental analysis. The compounds dissociate in solutions so that aqualigands in <b>1-H</b><sub><b>2</b></sub><b>O </b>are replaced by acetonitrile to form the [Ni(<b>L1</b>)<sub>2</sub>(CH<sub>3</sub>CN)<sub>2</sub>](BF<sub>4</sub>)<sub>2</sub>(<b>1-CH</b><sub><b>3</b></sub><b>CN</b>) complex and phosphine oxide ligands in <b>2</b> are replaced by six water molecules to form the [Ni<sub>2</sub>(<b>L2</b>)<sub>4</sub>(H<sub>2</sub>O)<sub>12</sub>](BF<sub>4</sub>)<sub>2</sub> hydrogen-bonded hexaaquanickel(II) agglomerate (<b>3</b>). The structure of <b>1-H</b><sub><b>2</b></sub><b>O</b>, <b>1-CH</b><sub><b>3</b></sub><b>CN</b>, and <b>3</b> in crystals are determined by XRD. Cytotoxic properties of the synthesized nickel(II) complexes against M-HeLa and HuTu80 cancer cells and normal Chang Liver cell lines are studied.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2499 - 2510"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890020","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
Analysis of the Formation of Solid Solutions of REE Orthochromites 稀土正长石固溶体的形成分析
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120114
V. D. Zhuravlev, E. A. Sherstobitova
{"title":"Analysis of the Formation of Solid Solutions of REE Orthochromites","authors":"V. D. Zhuravlev,&nbsp;E. A. Sherstobitova","doi":"10.1134/S0022476624120114","DOIUrl":"10.1134/S0022476624120114","url":null,"abstract":"<p>The dependence of unit cell parameters (UCPs) of LnCrO<sub>3</sub> (Ln = La–Lu, Y) orthochromites on effective ionic radii of Ln<sup>3+</sup> cations is analyzed. It is shown that these dependences can be described by the following equations: <span>(a = {69}.{831}R_{text{Ln}}^{3}-{223}.{91}R_{text{Ln}}^{2}text{+} {238}.{76}{{R}_{text{Ln}}}-{79}.{162})</span> Å; <i>b</i> = 1.5893<i>R</i><sub>Ln</sub> + 5.9242 Å, <i>c</i> = 1.8469 <i>R</i><sub>Ln</sub> + 3.3691 Å, and <i>V</i> = 121.85<i>R</i><sub>Ln</sub> + 93.97 Å<sup>3</sup>, where <i>R</i><sub>Ln</sub> is the effective ionic radius of the Ln<sup>3+</sup> cation with a confidence probability of 0.775, 0.989, 0.998, and 0.990, respectively. The obtained equations can be use in a priory calculations of the UCPs of isovalent solid substitution solutions of REE orthochromites (including high-entropy ones) using average effective radii of substituted Ln<sup>3+</sup> cations. The tolerance factors of REE-, bismuth-, thallium-, and indium orthochromites are calculated. The possibility that an orthorhombic perovskite structure can be formed by the interaction of REE orthochromites with non-isostructural BiCrO<sub>3</sub> and ScCrO<sub>3</sub> chromites is considered.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2478 - 2488"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890414","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 of Ethyl-2-Amino-1-(hetarylamido)-4-oxo-5-(2-oxo-2-phenylethylidene)-4,5-Dihydro-1H-Pyrrole-3-Carboxylates, the Study of their Antioxidant Activity, and the Ouantum Chemical Estimation of their Electronic Parameters 乙基-2-氨基-1-（己基酰胺）-4-氧-5-（2-氧-2-苯乙基）-4,5-二氢- 1h -吡咯-3-羧酸酯的合成、抗氧化活性研究及其电子参数的量子化学估计
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120011
M. G. Ilyina, M. V. Shustov, N. M. Igidov, E. M. Khamitov, S. S. Borisevich, S. S. Zykova
{"title":"Synthesis of Ethyl-2-Amino-1-(hetarylamido)-4-oxo-5-(2-oxo-2-phenylethylidene)-4,5-Dihydro-1H-Pyrrole-3-Carboxylates, the Study of their Antioxidant Activity, and the Ouantum Chemical Estimation of their Electronic Parameters","authors":"M. G. Ilyina,&nbsp;M. V. Shustov,&nbsp;N. M. Igidov,&nbsp;E. M. Khamitov,&nbsp;S. S. Borisevich,&nbsp;S. S. Zykova","doi":"10.1134/S0022476624120011","DOIUrl":"10.1134/S0022476624120011","url":null,"abstract":"<p>Ethyl-2-amino-1-(hetarylamido)-4-oxo-5-(2-oxo-2-phenylethylidene)-4,5-dihydro-1<i>H</i>-pyrrole-3-carboxylates are synthesized, their antiradical and antioxidant activities are studied, and the quantum chemical calculations are performed. The nitrogen atom position in the pyridine moiety of the derivatives is found to change the toxicity of synthesized compounds and to affect the ability to bind free radicals. The results can facilitate the further determination of the structure – activity relationship in the considered types of the biological activity.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2359 - 2370"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890465","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
Zinc Metal-Organic Coordination Polymer with 4,7-di(1,2,4-triazol-1-yl)-2,1,3-Benzothiadiazole and 1,4-Naphthalene Dicarboxylic Acid: Luminescent Properties and Guest–Host Charge Transfer 含4,7-二（1,2,4-三唑-1-基）-2,1,3-苯并噻唑和1,4-萘二羧酸的锌金属-有机配位聚合物：发光性质和主客体电荷转移
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2024-12-27 DOI: 10.1134/S0022476624120199
D. I. Pavlov, A. A. Ryadun, V. P. Fedin, A. S. Potapov
{"title":"Zinc Metal-Organic Coordination Polymer with 4,7-di(1,2,4-triazol-1-yl)-2,1,3-Benzothiadiazole and 1,4-Naphthalene Dicarboxylic Acid: Luminescent Properties and Guest–Host Charge Transfer","authors":"D. I. Pavlov,&nbsp;A. A. Ryadun,&nbsp;V. P. Fedin,&nbsp;A. S. Potapov","doi":"10.1134/S0022476624120199","DOIUrl":"10.1134/S0022476624120199","url":null,"abstract":"<p>Metal-organic coordination polymer {[Zn<sub>7</sub>O<sub>2</sub>(tr<sub>2</sub>btd)<sub>2</sub>(1,4-ndc)<sub>6</sub>]·2tr<sub>2</sub>btd}<sub><i>n</i></sub> representing an inclusion compound of free ligand molecules in the pores of the 3D framework is synthesized by the interaction of zinc 4,7-di(1,2,4-triazol-1-yl)-2,1,3-benzothiadiazole (tr<sub>2</sub>btd) nitrate and 1,4-naphthalene dicarboxylic acid (1,4-H<sub>2</sub>ndc). Features of the interaction of guest molecules with the framework are investigated by single crystal X-ray diffraction, IR spectroscopy, and quantum chemical calculations. The study of the luminescent properties of compounds shows a bathochromic shift of the emission maximum that is unusual for coordination polymers with tr<sub>2</sub>btd as a linker. Quantum chemical calculations at the density functional theory level reveals charge transfer between the guest molecule and the framework during emission.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 12","pages":"2567 - 2578"},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889498","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
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