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Crystal structure, third-order nonlinear optical property relationship, density functional theory, and in silico bio activity of organic non-centrosymmetric crystal (E)-1-(thiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one 有机非中心对称晶体(E)-1-(噻吩-2-基)-3-(对甲苯基)丙-2-烯-1-酮的晶体结构、三阶非线性光学性质关系、密度泛函理论和硅学生物活性
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-28 DOI: 10.1007/s11224-024-02308-2
D. Sateesha, Sampath Chinnam, Guddekoppa S. Ananthnag, Itte Pushpavathi, G. Vinitha, Felcy Jyothi Serrao, S. Raghavendra
{"title":"Crystal structure, third-order nonlinear optical property relationship, density functional theory, and in silico bio activity of organic non-centrosymmetric crystal (E)-1-(thiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one","authors":"D. Sateesha,&nbsp;Sampath Chinnam,&nbsp;Guddekoppa S. Ananthnag,&nbsp;Itte Pushpavathi,&nbsp;G. Vinitha,&nbsp;Felcy Jyothi Serrao,&nbsp;S. Raghavendra","doi":"10.1007/s11224-024-02308-2","DOIUrl":"10.1007/s11224-024-02308-2","url":null,"abstract":"<div><p>Synthesis, crystallization, and in silico docking studies and third-order nonlinear optical (NLO) properties of (E)-1-(thiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one (<b>TPT</b>) are outlined in the article. The molecular structure of <b>TPT</b> was established by a single-crystal X-ray diffraction study. The intermolecular interactions in the solid state were analyzed through Hirshfeld surface analysis (HSA). The third-order nonlinear optical properties were explored using open- and closed-aperture Z-scan techniques. The nonlinear co-efficient η<sub>2</sub>, third-order nonlinear susceptibility χ, and nonlinear absorption co-efficient β for the crystals are found to be 3.76E<sup>−10</sup> cm<sup>2</sup>/W, 4.60E<sup>−08</sup> esu, and 2.92E<sup>−06</sup> cm/W, respectively. Density functional theory (DFT) calculations were used to optimize the molecular structure and band gap. Frontier orbital calculations showed a band gap of 4.18 eV for <b>TPT</b> and its value is in excellent agreement with the experimental value of 4.12 eV which is calculated by Tauc’s plot. To study the substance’s effectiveness as an anti-COVID target, in silico docking studies were performed with suitable receptors, and <b>TPT</b> is found to be a promising bioactive drug.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 6","pages":"1681 - 1694"},"PeriodicalIF":2.1,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140371489","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
Substituted carboxylate and dipyridyl assisted Cd(II) coordination network: structural elucidation, photoluminescence, TGA, and DFT interpretation 取代的羧基和二吡啶基辅助镉(II)配位网络：结构阐释、光致发光、TGA 和 DFT 解释
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-28 DOI: 10.1007/s11224-024-02316-2
Kuheli Das, Chiara Massera, Antonio Frontera, Amitabha Datta
{"title":"Substituted carboxylate and dipyridyl assisted Cd(II) coordination network: structural elucidation, photoluminescence, TGA, and DFT interpretation","authors":"Kuheli Das,&nbsp;Chiara Massera,&nbsp;Antonio Frontera,&nbsp;Amitabha Datta","doi":"10.1007/s11224-024-02316-2","DOIUrl":"10.1007/s11224-024-02316-2","url":null,"abstract":"<div><p>A new Cd(II) derivative, [Cd(2-Hstp)(Hbipy)<sub>2</sub>] (<b>1</b>), was obtained hydrothermally by the combination of Cd(NO<sub>3</sub>)<sub>2</sub>·4H<sub>2</sub>O as metal salt, the flexible aromatic carboxylate, 2-sulfoterephthalic acid (2-<b>stp</b>), and the N-donor ancillary ligand, 4,4′-bipyridine (<b>bipy</b>), as organic linker. Single crystal X-ray diffraction analysis revealed the molecular structure of the complex, in which the Cd(II) atoms show a distorted octahedral geometry. In the asymmetric unit, both the carboxylate and the N-donor connector bridge pairs of cadmium ions; this ultimately leads to the formation of a set of undulated sheets formed by fused rings comprising six cadmium centers, two bipy, and four 2-stp ligands. Considering each complex as a node, the supramolecular structure can be seen as a 6-c uninodal net of the type <b>pcu</b>, with point symbol {4<sup>12</sup>.6<sup>3</sup>} and vertex symbol [4.4.4.4.4.4.4.4.4.4.4.4.*.*.*]. The Cd(II) derivative endowed the material with moderate luminescent properties. Finally, the molecular geometry of <b>1</b> has been studied by DFT computation applying the B3LYP/def2-SVP level of theory.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1633 - 1639"},"PeriodicalIF":2.1,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140369616","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
Degradation kinetics and prediction of primary intermediates of cephalexin in aqueous media 头孢氨苄在水介质中的降解动力学及主要中间产物的预测
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-27 DOI: 10.1007/s11224-024-02311-7
Seyda Aydogdu, Arzu Hatipoglu
{"title":"Degradation kinetics and prediction of primary intermediates of cephalexin in aqueous media","authors":"Seyda Aydogdu,&nbsp;Arzu Hatipoglu","doi":"10.1007/s11224-024-02311-7","DOIUrl":"10.1007/s11224-024-02311-7","url":null,"abstract":"<div><p>The presence of pharmaceuticals such as the antibiotic cephalexin in aqueous environments increases public health concerns due to their adverse biological effects and antibiotic resistance. It may be promising to remove these compounds from the aquatic environment through degradation reactions that convert them into non-toxic products. For this purpose, Density Functional Theory (DFT) molecular orbital calculations were performed to investigate the kinetics and mechanism of the degradation reaction of cephalexin with the hydroxyl (OH) radical. Reaction rate constants and branching ratios for 11 different reaction paths were calculated in the temperature range of 200 to 400 K. The total rate constant was calculated as 7.05 × 10<sup>9</sup> M<sup>−1</sup> s<sup>−1</sup> and is in good agreement with the experimental value. According to the kinetic and thermodynamic results, it can be concluded that the hydroxyl radical preferentially attacks the beta-lactam ring. The effect of water on the reaction mechanism was investigated in both implicit and explicit solvation models. Explicitly added water molecules affect the degradation reaction kinetic so that the results become compatible with the experimental ones. Ecotoxicity and bioaccumulation calculations on cephalexin and its degradation products show that some of its degradation products are harmful.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1621 - 1632"},"PeriodicalIF":2.1,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140375678","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
Determination of dissociation constants of cephalosporin antibiotics by cellmetry method 用细胞测量法确定头孢菌素类抗生素的解离常数
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-27 DOI: 10.1007/s11224-024-02312-6
Malek Sadatsharifi, Mihály Purgel
{"title":"Determination of dissociation constants of cephalosporin antibiotics by cellmetry method","authors":"Malek Sadatsharifi,&nbsp;Mihály Purgel","doi":"10.1007/s11224-024-02312-6","DOIUrl":"10.1007/s11224-024-02312-6","url":null,"abstract":"<div><p>Acid dissociation constants of three cephalosporin antibiotics (cefapirin, ceftiofur, and cefotaxime) were calculated by a newly developed methodology. Plane-wave DFT calculations were performed to determine the pK<sub>a</sub> values, and by choosing the appropriate cell sizes, accurate values could be calculated. Some characteristic points were found which helped us to find correlations among the structural and physic-chemical parameters, and correlation factors were defined as well. This present study can be a base for further approaches to determining acid dissociation constants of cephalosporin molecules.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 3","pages":"961 - 966"},"PeriodicalIF":2.1,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-024-02312-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140376131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Features of contraction of solids: cooling vs pressing 固体收缩的特点：冷却与挤压
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-26 DOI: 10.1007/s11224-024-02315-3
Stepan S. Batsanov
{"title":"Features of contraction of solids: cooling vs pressing","authors":"Stepan S. Batsanov","doi":"10.1007/s11224-024-02315-3","DOIUrl":"10.1007/s11224-024-02315-3","url":null,"abstract":"<div><p>Contraction of solid elements and compounds by cooling from room temperature to 0 K or by mechanical pressing to the same volume at 298 K is experimentally determined. We found that the energy cost of cold compression exceeds the energy of mechanical compression on average by two orders of magnitude. This fact is caused by the different mechanisms of contraction: pressing directly reduces interatomic distances, cooling mainly reduces the amplitudes of harmonic vibrations of atoms, whereas the anharmonic part of the vibration energy, responsible for the thermal contraction, is very small, ca. 1%.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1613 - 1619"},"PeriodicalIF":2.1,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140377740","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
The quadruple bond – 60 years – a tribute to F. Albert Cotton and other pioneers 四重债券--60 年--向 F. Albert Cotton 和其他先驱致敬
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-25 DOI: 10.1007/s11224-024-02310-8
Istvan Hargittai
{"title":"The quadruple bond – 60 years – a tribute to F. Albert Cotton and other pioneers","authors":"Istvan Hargittai","doi":"10.1007/s11224-024-02310-8","DOIUrl":"10.1007/s11224-024-02310-8","url":null,"abstract":"<div><p>The discovery of the multiple metal-metal bonds had a long history culminating in a 1964 paper by F. Albert Cotton and his associates. The pioneering works of Ida and Walter Noddack, Cyrill Brosset, Linus Pauling, and associates of the Kurnakov Institute in Moscow, are also remembered.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 3","pages":"1031 - 1034"},"PeriodicalIF":2.1,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140385233","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
The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph 3-硝基-4-氨基苯甲酸三菱形多晶体的结构和希尔施菲尔德表面分析
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-25 DOI: 10.1007/s11224-024-02313-5
F. S. Narmanova, Kh. Kh. Turaev, Sh. A. Kasimov, A. B. Ibragimov, A. S. Normamatov, A. Kh. Ruzmetov, I. J. Mengnorov, C. Balakrishnan, A. G. Eshimbetov, J. M. Ashurov
{"title":"The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph","authors":"F. S. Narmanova,&nbsp;Kh. Kh. Turaev,&nbsp;Sh. A. Kasimov,&nbsp;A. B. Ibragimov,&nbsp;A. S. Normamatov,&nbsp;A. Kh. Ruzmetov,&nbsp;I. J. Mengnorov,&nbsp;C. Balakrishnan,&nbsp;A. G. Eshimbetov,&nbsp;J. M. Ashurov","doi":"10.1007/s11224-024-02313-5","DOIUrl":"10.1007/s11224-024-02313-5","url":null,"abstract":"<div><p>By preparation of 4-amino-3-nitrobenzoic acid (4-A3NBA-P) in the triclinic crystal form in contrast to known monoclinic crystals polymorphism of this compound has been established. The monoclinic form is called polymorph I, while triclinic crystals are designated as polymorph II. In the former polymorph, 4-A3NBA molecules are associated with the 3D network by H-bonds, while in the case of the latter polymorph, the H-bonded layers are incorporated into crystal structure by π•••π interactions. Therefore, Hirshfeld surface analyses indicate that the percentage of the O•••H/H•••O interactions of polymorph II (~ 39.1%) is less than that of polymorph I (54.5%). The TG-DTA studies attest that there is no “polymorph II → polymorph I” phase transition.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 3","pages":"953 - 960"},"PeriodicalIF":2.1,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140384455","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
What is Life? – 80 years: from Erwin Schrödinger to Paul Nurse 生命是什么？- 80 年：从埃尔温-薛定谔到保罗-诺思
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-22 DOI: 10.1007/s11224-024-02314-4
Istvan Hargittai
{"title":"What is Life? – 80 years: from Erwin Schrödinger to Paul Nurse","authors":"Istvan Hargittai","doi":"10.1007/s11224-024-02314-4","DOIUrl":"10.1007/s11224-024-02314-4","url":null,"abstract":"<div><p>This essay pays tribute to a most influential book by Erwin Schrödinger, published in 1944, and its afterlife, and to a recent book of the same title by Paul Nurse, alluding to what has changed in between.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 4","pages":"1039 - 1047"},"PeriodicalIF":2.1,"publicationDate":"2024-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140213888","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
A brief note on Structural Chemistry in its 35th year of publication 结构化学》出版 35 周年简讯
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-22 DOI: 10.1007/s11224-024-02309-1
Istvan Hargittai
{"title":"A brief note on Structural Chemistry in its 35th year of publication","authors":"Istvan Hargittai","doi":"10.1007/s11224-024-02309-1","DOIUrl":"10.1007/s11224-024-02309-1","url":null,"abstract":"","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 3","pages":"707 - 708"},"PeriodicalIF":2.1,"publicationDate":"2024-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140211890","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
Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study 探索香草酸与大气碱的氢键相互作用：一项 DFT 研究
IF 2.1 4区 化学
Structural Chemistry Pub Date : 2024-03-14 DOI: 10.1007/s11224-024-02307-3
Thainnar Sales de Oliveira, Angsula Ghosh, Puspitapallab Chaudhuri
{"title":"Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study","authors":"Thainnar Sales de Oliveira,&nbsp;Angsula Ghosh,&nbsp;Puspitapallab Chaudhuri","doi":"10.1007/s11224-024-02307-3","DOIUrl":"10.1007/s11224-024-02307-3","url":null,"abstract":"<div><p>Hydrogen-bonded interactions of organic acids play crucial role in many chemical and biochemical processes vital for life’s maintenance. They are important as well in the context of secondary aerosol formation in the atmosphere. In the present work, we study the nature of hydrogen-bonded acid–base interactions present in the binary clusters of vanillic acid, a natural phenolic compound found in various plants and also observed in Amazonian aerosol, with common atmospheric bases such as ammonia and methylamines (mono-, di-, and tri-methylamine). Detailed and systematic quantum-chemical DFT calculations have been performed to analyze the structural, energetic, electrical, and spectroscopic properties of the clusters. The presence of strong intermolecular hydrogen-bonds and large binding electronic energies indicates that vanillic acid interacts strongly with atmospheric molecules. Scattering intensities of radiation (Rayleigh activities) are found to increase with cluster formation. The changes in binding free energy and enthalpy of formation of the vanillic acid-ammonia/amine binary clusters at lower temperatures demonstrate increased thermodynamical stability.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1601 - 1611"},"PeriodicalIF":2.1,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140244889","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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