Structural Chemistry最新文献

{"title":"Exploring the potential of magnesium clusters as effective adsorbents for gaseous radioactive iodine in nuclear energy applications","authors":"Na Wang,&nbsp;Jie Zhou,&nbsp;Xiangjun Kuang,&nbsp;Jianqi Qi,&nbsp;Jun Zhou,&nbsp;Shijie Wang,&nbsp;Tingting Song,&nbsp;Peng Sun","doi":"10.1007/s11224-024-02346-w","DOIUrl":"10.1007/s11224-024-02346-w","url":null,"abstract":"<div><p>The interaction of molecular iodine on Mg_n (<i>n</i> = 2–18) clusters has been investigated using first-principles calculations. Structural, adsorption energy and electronic properties of these systems are reported. After structure optimization, the iodine molecule undergoes dissociative adsorption, where the I–I covalent bond of molecular iodine is broken and the dissociative iodine atoms adsorb on the surfaces of the magnesium clusters. The adsorption energy ranging from − 4.335 to − 5.740 eV indicates the chemisorption of I on Mg_n clusters. In the same way, for <i>n</i> &gt; 4, Mg-I compounds have bond lengths of 2.694 to 2.937 Å forming ionic bonds and the values of charge transfer in Mg_nI₂ reach − 0.829 to − 0.977 e. The projected density of states (PDOS) of Mg₇I₂, which has the highest absolute adsorption energy, and Mg₁₆I₂, which has the highest amount of charge transfer, demonstrate the strong hybridization between the Mg 3s and the I 5p orbitals. Overall, the change in electronic structure suggests that Mg_n clusters might serve as promising adsorbents for the removal of gaseous radioactive iodine.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"29 - 38"},"PeriodicalIF":2.1,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508896","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}

{"title":"Cu(II)-bis(benzoylacetonate) complexes as potential inhibitors for tubulin polymerization: synthesis, crystal structure, spectral characterization, HSA, DFT, molecular docking studies, and antioxidant activity","authors":"Abdenour Guerraoui,&nbsp;Meriem Goudjil,&nbsp;Amel Djedouani,&nbsp;Amani Direm,&nbsp;Abdelhalim Boussaa,&nbsp;Douniazed Hannachi,&nbsp;Elvira Fantechi,&nbsp;Giampiero Ruani,&nbsp;Abdecharif Boumaza","doi":"10.1007/s11224-024-02354-w","DOIUrl":"10.1007/s11224-024-02354-w","url":null,"abstract":"<div><p>The reaction of 1-phenyl-1,3-butanedione, also known as benzoylacetone (bzac), with adequate copper salts (sulfate/acetate) at a molar ratio of 2:1 in methanol led to two mononuclear complexes, <i>trans</i>-[Cu(bzac)₂] (<b>I</b>) and <i>cis</i>-[Cu(bzac)₂(CH₃OH)] (<b>II</b>). Both complexes crystallize in the monoclinic <i>P2</i>_<i>1</i><i>/c</i> symmetry. The copper is four- and five-coordinate, exhibiting a square planar geometry and a distorted square-based pyramid in <b>I</b> and <b>II</b>, respectively. Their crystal structures form discrete supramolecular packing. Indeed, <i>Hirshfeld</i> surface analysis (HSA) with 2D fingerprint plots revealed short-range intermolecular contacts involving O—H···Ο hydrogen bonds and C—H<i>···π</i> interactions in both complexes, in addition to <i>π···π</i> interactions in <b>I</b>. The complexes were characterized by IR and UV‒Vis spectroscopic methods. Moreover, a thorough examination of <b>I</b> and <b>II</b> was conducted, focusing on their structural attributes, electronic characteristics, and both linear and nonlinear optical (NLO) responses through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. These quantum calculations were executed utilizing uωwb97xd/6-311G**/SDD. The results revealed that the <i>β</i>₀ value for <b>II</b> was approximately 23 times greater than that of urea. On the other hand, the static and dynamic second hyperpolarizabilities (<i>γ</i>(0; 0,0,0), <i>γ</i>(− 2<i>ω</i>; <i>ω</i>,0,0), and <i>γ</i>(− 2<i>ω</i>; <i>ω</i>,<i>ω</i>,0)) of <b>I</b> are approximately 33% higher than those of <b>II</b>. From this, we infer that the complexes under investigation have potential as outstanding materials for second- and third-order NLO applications. The interactions of <b>I</b> and <b>II</b> with tubulin (PDB ID: 4O2B) were evaluated by molecular docking studies. The results showed that both complexes can bind to many sites on the target and may inhibit its polymerization process. Furthermore, the antioxidant activity of both complexes was also determined and fully discussed.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"125 - 150"},"PeriodicalIF":2.1,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508895","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}

{"title":"Molecular insights into enantioselective separation of λ-cyhalothrin: a theoretical investigation","authors":"Vitória S. Reis,&nbsp;Luciana Guimarães,&nbsp;Clebio S. Nascimento Jr.","doi":"10.1007/s11224-024-02356-8","DOIUrl":"10.1007/s11224-024-02356-8","url":null,"abstract":"<div><p>λ-Cyhalothrin (CLT), a widely employed pyrethroid insecticide for pest control, is typically marketed as a racemate, akin to many other pesticides. It has been recognized that optical isomers may exhibit distinct biological activity and toxicity, prompting the burgeoning demand for more efficient separation methods to isolate these isomers. In this study, we employed a theoretical approach to unravel the chiral recognition mechanisms governing the interaction between a polysaccharide-derived stationary phase and the λ-cyhalothrin. Density functional theory calculations were utilized to glean structural and energetic information, enabling the elucidation of the observed chiral discrimination and enantiomeric elution order from prior HPLC experiments. Our analysis pinpointed the critical role of hydrogen bonding and π-π stacking interactions in dictating the relative stability of the diastereomeric complexes formed between the λ-cyhalothrin enantiomers and the chiral selector.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"49 - 54"},"PeriodicalIF":2.1,"publicationDate":"2024-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141529795","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}

{"title":"Ingemar Ernberg, Göran Johansson, Tomas Lindbad, Joar Svanik, Göran Wendin, Quantum Physics and Life","authors":"Istvan Hargittai","doi":"10.1007/s11224-024-02352-y","DOIUrl":"10.1007/s11224-024-02352-y","url":null,"abstract":"","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 4","pages":"1345 - 1347"},"PeriodicalIF":2.1,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508897","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}

{"title":"Structural Chemistry, a brief memory","authors":"Joel F. Liebman","doi":"10.1007/s11224-024-02350-0","DOIUrl":"10.1007/s11224-024-02350-0","url":null,"abstract":"","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 4","pages":"1035 - 1035"},"PeriodicalIF":2.1,"publicationDate":"2024-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141336849","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}

{"title":"Crystal structure, packing features, DFT evaluation of intermolecular hydrogen bonds, and crystal lattice energy of a polymorph of 4-oxo-4-phenylbutanoic acid","authors":"Vyacheslav S. Grinev,&nbsp;Anna E. Sklyar,&nbsp;Ilya A. Demeshko,&nbsp;Anastasia A. Lobankova,&nbsp;Nikita A. Barabanov,&nbsp;Alevtina Yu. Yegorova","doi":"10.1007/s11224-024-02351-z","DOIUrl":"10.1007/s11224-024-02351-z","url":null,"abstract":"<div><p>Different crystal forms of pharmaceutically important compounds demonstrate non-equivalent physical properties and, thus, bioactivity. Taking into consideration the polymorphism is crucial for many applications due to the prominent variation in properties of solids of the same chemical substance but with different crystal packing. The structure of 4-oxo-4-phenylbutanoic acid, C₁₀H₁₀O₃, at 120 K has monoclinic (<i>P</i>2₁<i>/c</i>) symmetry and is a <i>Z</i> = 8, <i>Z</i>′ = 2 polymorph (γ-form). The previously published two polymorphs with CCDC codes VERMAG (α-form) and VERMAG01 (β-form) crystallize with <i>Z</i> = 4, <i>Z</i>′ = 1 in the monoclinic space groups <i>P</i>2₁<i>/c</i> [<i>a</i> = 15.071 (10), <i>b</i> = 5.435 (9), <i>c</i> = 16.058 (10), <i>β</i> = 129.57 (10)°] and <i>P</i>2₁<i>/n</i> [<i>a</i> = 12.728 (6), <i>b</i> = 5.200 (3), <i>c</i> = 14.426 (6), <i>β</i> = 111.33 (3)°], respectively. Reported herein polymorph has a significantly larger cell volume of 1754.51 ų [<i>a</i> = 15.2673 (6), <i>b</i> = 5.2028 (2), <i>c</i> = 22.3063 (8), <i>β</i> = 98.0217 (7)°]. Structurally, the γ-form differs from the two other known (RMSD does not exceed 0.2 Å). Only reported herein polymorph contains weak attractive C7—H7A···O3A close contacts between two neighboring molecules, giving some structural variety of the two crystallographically independent molecules as well as slight non-coplanarity between their phenyl rings. The previously reported polymorphs demonstrate carbonyl groups at position 4 unaffected. All polymorphs contain dimers of molecules bounded by two equivalent intermolecular hydrogen bonds. Investigation of three polymorphs of 4-oxo-4-phenylbutanoic acid highlights the importance of understanding the relationship between various parameters such as packing density, presence of different interactions within the crystal, and energy of the crystal lattice. This is of great importance for the development of new materials with specific physical properties and applications in various fields of science and technology, such as dyes and pigments, high-energy materials, and pharmaceuticals.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 6","pages":"2045 - 2053"},"PeriodicalIF":2.1,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141343607","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}

{"title":"Preparation, crystallographic feature, synthon investigation and Hirshfeld surface analysis of both 3D supramolecular anhydrous organic salts constructed by triphenylmethylamine, 3-nitrophthalic acid and 5-nitroisophthalic acid","authors":"Zhaozhi Li,&nbsp;Xiaodan Ma,&nbsp;Shiyi Chen,&nbsp;Yangling Ji,&nbsp;Shouwen Jin,&nbsp;Daqi Wang","doi":"10.1007/s11224-024-02345-x","DOIUrl":"10.1007/s11224-024-02345-x","url":null,"abstract":"<div><p>The complex role of the non-covalent contacts in a wide kind of areas ranging from chemistry, biology, catalysis, material science, to medicinal chemistry has aroused a continuous motivation towards the discovery of new synthons that build the supramolecular systems. In this job, the co-crystallization between triphenylmethylamine, 3-nitrophthalic acid, and its position isomer 5-nitroisophthalic acid resulted in the manufacturing of two new anhydrous crystalline salts, which were further fully characterized via the single crystal X-ray diffraction (SCXRD) in detail, spectroscopic (FT-IR) and elemental analysis methods. Their melting points were also measured. Both the fabricated salts exhibited the identical M stoichiometry of 1:1 ratio, forming the hydrogenphthalate salt. In both the salts, the respective molecular fragments are permanently tethered with each other via the energetic hydrogen bonds as the N_{triphenylmethylaminium}-O_carboxylate type. The other extensive non-covalent associates of CH-O, CH-π, π-π, CH-CH, and O-π also act great functions in the space extension in the relevant conglomerates. Analysis by the Hirshfeld surface affords extra insights into the prevalence of the various short contacts in the crystal structure. The synthons R₁²(7), R₂¹(7), R₂²(7), R₂²(9), R₃²(8), R₃²(12), R₃³(10), R₃³(13), and R₄²(8) were noted at the salts. For the combination of the classical hydrogen bonds plus the various non-covalent contacts, both salts took the 3D net graphs.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"101 - 111"},"PeriodicalIF":2.1,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141341654","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}

{"title":"On substituent effect in 1,n–homodisubstituted polyenes","authors":"Marek Graff,&nbsp;Sawomir Ostrowski,&nbsp;Jan Cz. Dobrowolski","doi":"10.1007/s11224-024-02349-7","DOIUrl":"10.1007/s11224-024-02349-7","url":null,"abstract":"<div><p>The all-<i>trans</i> and all-<i>cis</i> polyenes homodisubstituted at the ends were calculated at the B3LYP/6-31G** level. The disubstitution gives rise to three end-types of the conformers: <i>trans-trans</i>, <i>trans-cis</i>, and <i>cis-cis</i>, denoted as <i>EE</i>, <i>EZ</i>, and <i>ZZ</i>. The symmetry of the <i>EE</i> or <i>ZZ</i> all-<i>cis</i> isomers depended on the double bond parity. Twelve substituents used: H, BeH, BH₂, BF₂, Br, CH₃, Cl, CN, F, NH₂, NO₂, OH, and SiH₃ were chosen to exhibit different σ- and π-electron donating and electron withdrawing properties. For polyenes composed up to ca. 20 C-atoms, the π-electron donating and withdrawing character of the end groups matters and differently acting substituents play significantly different roles. Unexpectedly, the intramolecular interactions between the substituents and the neighboring chain CH groups near appeared more decisive for the compound’s stability than the substituent electron donating/withdrawing properties. The substituent-chain interplay was consonant in the all-<i>trans</i> and all-<i>cis</i> polyenes. Still, they were always more destabilizing in the latter than in all-<i>trans</i> isomers.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 6","pages":"2033 - 2044"},"PeriodicalIF":2.1,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-024-02349-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141363776","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}

{"title":"Crystal structures and Hirshfeld surface analysis of two inner salts of 3-carboxy-2-(quinolinium-1-ylmethyl)propanoate and 3-(3-carbamoylpyridinium-1-yl)-2-(carboxymethyl)propanoate","authors":"Yutao Chen,&nbsp;Xinyi Hong,&nbsp;Shouwen Jin,&nbsp;Xiaodan Ma,&nbsp;Yanglin Ji,&nbsp;Xusen Gong,&nbsp;Ronghui Wu,&nbsp;Daqi Wang","doi":"10.1007/s11224-024-02341-1","DOIUrl":"10.1007/s11224-024-02341-1","url":null,"abstract":"<div><p>Two crystalline inner salts 3-carboxy-2-(quinolinium-1-ylmethyl)propanoate dihydrate <b>(1)</b> and 3-(3-carbamoylpyridinium-1-yl)-2-(carboxymethyl)propanoate <b>(2)</b> were featured by the X-ray diffraction analysis, IR, mp, and elemental analysis. Salt <b>1</b> crystallizes in the triclinic, space group P-1, with <i>a</i> = 7.8315(8) Å, <i>b</i> = 11.1063(12) Å, <i>c</i> = 11.3763(14) Å, <i>α</i> = 67.5800(10)°, <i>β</i> = 82.295(2)°, γ = 80.970(2)°, <i>V</i> = 900.38(17) ų, and <i>Z</i> = 2. Salt <b>2</b> adopts the monoclinic, space group P2(1)/<i>n</i>, with <i>a</i> = 8.4782(8) Å, <i>b</i> = 7.7825(7) Å, <i>c</i> = 16.8649(17) Å, <i>β</i> = 97.999(2)º, <i>V</i> = 1101.95(18) ų, and <i>Z</i> = 4. Both salts comprise the extensive O-H···O H-bonds as well as other non-covalent associates. The percentage contribution of the significant non-covalent contacts was calculated <i>via</i> the Hirshfeld surface analysis. The hetero supramolecular synthons R₂¹(6), R₂²(10), R₂²(12), R₂²(13), R₂²(14), R₂²(16), R₂²(22), R₃³(9), R₄²(8), R₄³(10), and R₅⁵(17) were established at the both salts. Most of the synthons were not found repeatedly, yet the R₂²(10) was established in both cases. The role of these non-covalent interactions in the crystal structure extension is ascertained. These weak interactions combined together, and both salts exhibited the 3D framework structures.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"89 - 100"},"PeriodicalIF":2.1,"publicationDate":"2024-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141368308","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}

{"title":"New push–pull ladder-type chromophores with large hyperpolarizability for nonlinear optical application","authors":"Hejing Sun","doi":"10.1007/s11224-024-02348-8","DOIUrl":"10.1007/s11224-024-02348-8","url":null,"abstract":"<div><p>A novel series of ladder-type chromophores TA0-5 with strong donor and acceptor were designed and theoretically investigated for applications in nonlinear optics. Chromophores TA0-5 possess ladder-type bridges with different fused-ring structures. The influence of varying structures of ladder-type bridges and introduction of strong donor and acceptor on the first hyperpolarizabilities in this innovative push–pull fused system were analyzed by multiple methods, such as (hyper)polarizability density, coupled perturbed Kohn–Sham (CPKS) method, sum-over-states (SOS) model and two states model. Through density of states analysis, TA0–TA5 all show deep HOMO levels and low energy gaps, indicating the excellent air-stable property of them. Through tuning the number of thiophene rings in the bridge and introduction of strong push–pull architecture, the first hyperpolarizabilities of new chromophores are significantly enhanced. Importantly, TA5 exhibits remarkable first hyperpolarizability ( <i>β</i>_tot value is 5882.1 × 10⁻³⁰ esu) in AN. The two-dimensional second-order nonlinear optical (NLO) spectra predicted by the SOS model show the strong NLO responses under external fields. All the designed chromophores exhibit outstanding electro-optical Pockels and optical rectification effects. The results reveal that this new series of push–pull ladder-type chromophores can be high-performance NLO materials and are expected to be prevalent for NLO and optoelectronic application.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"39 - 48"},"PeriodicalIF":2.1,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141257598","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}