Structural Chemistry最新文献

{"title":"Yttrium–decorated C₂₈B₂₈ tetragonal graphene nanocapsule: a promising candidate for CO₂ capture","authors":"Hanan A. Althobaiti,&nbsp;Norah Algethami","doi":"10.1007/s11224-025-02582-8","DOIUrl":"10.1007/s11224-025-02582-8","url":null,"abstract":"<div><p>In this study, a modified C₂₈B₂₈ tetragonal graphene nanocapsule is proposed and systematically explored as a high-capacity carbon dioxide (CO₂) capture system using density functional theory (DFT) calculations. The initial investigation of CO₂ adsorption on the pristine C₂₈B₂₈ tetragonal graphene nanocapsule revealed weak physisorption, with an adsorption energy of –0.10 eV at a distance of approximately 3.0 Å. To enhance CO₂ affinity, the nanocapsule was functionalized with a transition metal atom (yttrium), which significantly increased the adsorption strength. For the functionalized structure, the adsorption energy for a single CO₂ molecule reached –0.78 eV. Further calculations showed that up to six CO₂ molecules could effectively bind to each metal site. To evaluate maximum adsorption capacity, a multi-functionalized nanocapsule incorporating six metal atoms was modeled, enabling the adsorption of up to 36 CO₂ molecules, equivalent to an outstanding gravimetric storage capacity of approximately 61 wt.%. The average adsorption energy in this fully loaded complex was calculated to be –0.59 eV, indicating the system’s potential for efficient and reversible CO₂ capture. To gain deeper insight into the interaction mechanisms, additional electronic structure analyses were carried out using the quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) analysis, frontier molecular orbital (FMO) analysis, and Independent Gradient Model based on Hirshfeld partitioning (IGMH) analysis. These results suggest a partially covalent character of the interactions and emphasize the role of electronic modulation in enhancing CO₂ adsorption performance.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"729 - 740"},"PeriodicalIF":2.2,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388574","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":"Diborane(4) as a powerful acid–base transformer","authors":"Manuel Yáñez,&nbsp;M. Merced Montero-Campillo,&nbsp;Otilia Mó,&nbsp;Ibon Alkorta,&nbsp;José Elguero","doi":"10.1007/s11224-025-02574-8","DOIUrl":"10.1007/s11224-025-02574-8","url":null,"abstract":"<div><p>Conventional nitrogen bases such as ammonia, methanimine, hydrogen cyanide, and pyridine become very strong acids upon complexation with diborane(4), a very efficient electron donor whose structure was elucidated, among others, by Pople. The present study uses G4 high-level ab initio calculations and different chemical bonding tools to delve into the reasons why this fact occurs. We observe that the acidity of B₂H₄–N-Base complexes, in terms of the ionization constant, increases from 38 to 58 orders of magnitude compared to the corresponding free N-Bases, thus switching from different degrees of basicity to super acidic forms. Even though the formation of the complex involves breaking one of the characteristic (3c,2e) bonds of diborane(4), the neutral adduct is more stabilized the stronger the N-Base. The deprotonation of the N-Base significantly alters the structural and electronic landscape of the complex; in fact, the bridged B₂H₄ moiety is preserved for complexes with hydrogen cyanide and pyridine but fully rearranged with ammonia and methanimine. These latter rearrangements result in anionic global minima [BH₃–BHNH₂]⁻ and [BH₃–BHN=CH₂]⁻, whose very strong B-N bonds contribute substantially to their overall stabilization and are ultimately responsible for the huge acidity enhancement observed. In all cases, the estimated acidity is equal to or higher than that of phosphoric acid, but in particular, hydrogen cyanide becomes a stronger acid than perchloric acid, which is among the strongest superacids in the gas phase.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1627 - 1636"},"PeriodicalIF":2.2,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02574-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121621","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":"Unraveling the synthesis, crystal structure, DFT, pharmacophore, and in silico studies of a chalcone derivative: an experimental and theoretical approaches","authors":"Karthik V.,&nbsp;Lohith T. N.,&nbsp;Chethan B. S.,&nbsp;Neetha S.,&nbsp;Rajiv Patel.,&nbsp;Kishorkumar Sindogi,&nbsp;Suvrata P. Hegde.,&nbsp;Sridhar M. A.,&nbsp;Lokanath N. K.","doi":"10.1007/s11224-025-02572-w","DOIUrl":"10.1007/s11224-025-02572-w","url":null,"abstract":"<div><p>The present research study explores the comprehensive analysis of novel chalcone derivative <i>(E)-1-(4-nitrophenyl)-3-(quinolin-8-yl)prop-2-en-1-one</i> (<b>F4</b>). The compound <b>F4</b> has been synthesized and characterized by spectroscopic characterizations like ¹H-NMR and ¹³C-NMR and single crystal X-ray diffraction study, and its results were compared with the similar compound <i>(E)-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one</i> <b>(F3)</b>. Single crystal X-ray diffraction study reveals that the compound <b>F4</b> crystallized in the monoclinic crystal system with the space group <i>P2</i>_<i>1</i><i>/c.</i> The crystal structure exhibits various significant C–H…O and C–H…N intermolecular interactions contributing to the molecular assembly. Hirshfeld surface analysis has been performed to investigate the quantitative aspects of crystal packing attributed to noncovalent interactions. Energy framework analysis was used to explore the molecular architecture in the crystal and to calculate the molecular interaction energies of the compound <b>F4</b>. Density functional theory (DFT) was employed using the B3LYP functional and cc-PVTZ-GD3BJ basis set to explore compound electronic structure and physicochemical properties. Quantum theory of atoms in molecule (QTAIM) and noncovalent interactions (NCI) analysis provided insights into the topology of the compound. In addition, both the molecule satisfies Lipinski’s rule of five and exhibits good pharmacokinetic activities. Molecular docking with the 4O2B protein revealed that a binding score of <b>F4</b> is − 8.8 kcal/mol and <b>F3</b> is − 8.6 kcal/mol, indicating the potential tubulin action for the chalcone derivative. Furthermore, the binding interaction was investigated using dynamics simulations.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"709 - 727"},"PeriodicalIF":2.2,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388603","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":"Bromo- and iodobismuthates of l-proline with a (A+···A+) type dimeric and a new type of tetrameric cations","authors":"Aram M. Petrosyan,&nbsp;Gerald Giester,&nbsp;Ashkhen L. Zatikyan,&nbsp;Vahram V. Ghazaryan","doi":"10.1007/s11224-025-02570-y","DOIUrl":"10.1007/s11224-025-02570-y","url":null,"abstract":"<div><p>Two halogenobismuthate salts of <span>l</span>-proline (<span>l</span>-Pro), (<span>l</span>-ProH)₂(BiBr₅) (<b>I</b>) (space group <i>P</i>2₁2₁2₁) and [(<span>l</span>-ProH)₃<span>(l</span>-Pro)](BiI₆) (<b>II</b>) (space group <i>P</i>2₁) were synthesized. The structure determination showed that in salt (<b>I</b>), <span>l</span>-prolinium cations form an (A⁺···A⁺) type dimeric cation (<span>l</span>-ProH···<span>l</span>-ProH)(BiBr₅). This is the first observation of such a dimeric unit for <span>l</span>-proline. The BiBr₅²⁻ anion exhibits a polymeric chain structure. In the structure of salt (<b>II</b>), three <span>l</span>-prolinium cations are linked by strong hydrogen bonds with the carboxylate group of zwitterionic <span>l</span>-proline, thus forming a specific type of tetrameric cation [(<span>l</span>-ProH)₃···<span>l-</span>Pro](BiI₆). The BiI₆³⁻ anion is discrete. Obtained crystals were characterized by infrared and Raman spectra. Their electronic structures were calculated by the DFT method based on their crystal arrangement and bandgaps were experimentally measured using powder diffuse reflectance spectroscopy.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"687 - 700"},"PeriodicalIF":2.2,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388587","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":"Understanding the effect of first-row transition metals on the structure and properties of cyclopentadienyl-stabilized 5-metalla-1,3,2,4-dithiadiazoles","authors":"Joseph Kfoury,&nbsp;Frank Blockhuys,&nbsp;Julianna Oláh","doi":"10.1007/s11224-025-02531-5","DOIUrl":"10.1007/s11224-025-02531-5","url":null,"abstract":"<div><p>The stability in the series of half-sandwich 5-(η⁵-cyclopentadienyl)-5-metalla-1,3,2,4-dithiadiazoles incorporating a first-row transition metal was investigated in function of the electron configuration of the M^III metal centre, at the DFT/B3LYP level of theory. Taking 5-(η⁵-cyclopentadienyl)-5-cobalta-1,3,2,4-dithiadiazole or CpCoS₂N₂, the only known and experimentally available compound in the series, as a reference, calculated electronic, thermodynamic, and geometric properties were combined with molecular orbital (MO) diagrams to investigate the relative stabilities of the systems. The results indicate that the stability of CpCoS₂N₂ is linked to a small (positive or even negative) charge on the metal, the occupation of the bonding MO involved in back donation, and the absence of electrons in high-lying antibonding MOs. Moving away from Co in either direction within the period leads to a decreased stability, except for CpVS₂N₂, which exhibits numerous stabilizing features similar to CpCoS₂N₂.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1637 - 1648"},"PeriodicalIF":2.2,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02531-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122477","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":"The study of hydrolysis of pesticide propanil and adsorption on ionic liquid [Bmim]+BF4- using density functional theory","authors":"Harjinder Singh","doi":"10.1007/s11224-025-02566-8","DOIUrl":"10.1007/s11224-025-02566-8","url":null,"abstract":"<div><p>This study employs density functional theory (DFT) to investigate the hydrolysis mechanism of the pesticide propanil and the adsorption behavior of both propanil and its major metabolite 3,4-dichloroaniline on the ionic liquid [Bmim]⁺BF₄⁻. The hydrolysis pathway proceeds through a tetrahedral intermediate, with the elimination step as the rate-determining step. Solvent-phase calculations reveal that water stabilizes intermediates and lowers activation barriers as compared to ionic liquid. Adsorption studies show that both propanil and 3,4-dichloroaniline form energetically favorable complexes with ionic liquid, with adsorption energies of − 14.79 kcal/mol and − 13.18 kcal/mol, respectively. Non-covalent interaction analyses using ESP, QTAIM, and RDG confirm the predominance of hydrogen bonding, dispersion, and electrostatic interactions in stabilizing the complexes. The recovery time for propanil and DCA was also calculated, indicating [Bmim]⁺BF₄⁻ functions as a reversible, reusable adsorbent medium. These findings suggest that [Bmim]⁺BF₄⁻ is a promising medium for the capture and removal of pesticide pollutants, with potential applications in environmental remediation.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"675 - 686"},"PeriodicalIF":2.2,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388590","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":"Crystallographic symmetry and stereochemical behavior of tris(ethane-1,2-diol)-zinc(ii) 2,2',3,3',5,5',6,6'-octafluoro[1,1'-biphenyl]-4,4'-dicarboxylate, a conglomerate with Z’ = 3.0","authors":"Ivan Bernal,&nbsp;Roger A. Lalancette","doi":"10.1007/s11224-025-02571-x","DOIUrl":"10.1007/s11224-025-02571-x","url":null,"abstract":"<div><p>Compound (<b>I</b>), tris(ethane-1,2-diol)-zinc(II) 2,2',3,3',5,5',6,6'-octafluoro[1,1'-biphenyl]-4,4'-dicarboxylate, which has been published previously as VOGROB, displays an unusually large number of molecular and crystallographic characteristics, none of which is unique per se; what, in fact, is interesting and important about this substance is that so many of them are observed in a single crystalline object. For example, the use of ethylene glycol as a bidentate ligand to transition metal cations is far from common — a search of the Cambridge Structural Database (CSD) for examples of any metal ligated by ethylene glycol produces only 125 hits, of which 12 crystallize in Sohncke space groups and all but one, (<b>I</b>), crystallize with Z’ = 1.0. Other interesting oddities of (<b>I</b>) are detailed below, and these are extremely rare, to put it conservatively; among them are questions of chirality and crystallization behavior.</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":"36 6","pages":"2371 - 2377"},"PeriodicalIF":2.2,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145666025","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":"Structure of alkylammonium cations and its effect on the thermal properties of alkylammonium hydrogen sulfates","authors":"Irina V. Fedorova,&nbsp;Lyubov P. Safonova","doi":"10.1007/s11224-025-02561-z","DOIUrl":"10.1007/s11224-025-02561-z","url":null,"abstract":"<div><p>In this study, we demonstrate that quantum-chemical calculations can be successfully employed in a priori estimation of the thermal properties of alkylammonium hydrogen sulfate protic ionic liquids (PILs) and show how these characteristics can be controlled by altering the cation structure. The geometries, charge distributions, energies of the highest occupied and lowest unoccupied molecular orbitals, proton affinities, and dipole moments of the ammonium cation and some of its alkyl derivatives are investigated by the dispersion-corrected density functional theory (DFT-D) method in the gas phase and in the dielectric medium applying the conductor-like polarizable continuum model. The correlations between the calculated characteristics of the single cations and the thermal properties of the alkylammonium hydrogen sulfates are analyzed. The findings indicate that the melting temperature of the specified PILs has a more pronounced correlation with the dipole moment of the cation while the decomposition temperature correlates well with the lowest unoccupied molecular orbital energy. These cation parameters are used to construct one-parameter models to evaluate the thermal properties of the PILs. The resultant data form the basis for designing new alkylammonium hydrogen sulfates. The experimental values of the melting and decomposition temperatures of the newly synthesized PIL, methylpropylammonium hydrogen sulfate, are found to be in exact agreement with the values calculated using the models.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 1","pages":"307 - 322"},"PeriodicalIF":2.2,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146043343","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":"Synthesis, crystal structure, DFT calculation, non-linear optical properties, and molecular docking studies of 7-chloro-3-methyl-2-(4-methylbenzyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide: the candidate as AMPA positive allosteric modulator","authors":"Celal Tuğrul Zeyrek,&nbsp;Güler Toprak,&nbsp;Senem Akkoc","doi":"10.1007/s11224-025-02569-5","DOIUrl":"10.1007/s11224-025-02569-5","url":null,"abstract":"<div><p>α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid, abbreviated as AMPA, plays a significant role in many neurological diseases as a selective glutamate receptor. These are of particular bearing in the advance of new classes of drugs for the treatment of neurodegenerative and neuropsychiatric diseases. At the forefront of research on AMPA receptor (AMPAR) ligands, new thiazine molecules are being designed, synthesized, and tested as new AMPAR potentiators. In this context, synthesis, X-ray crystal structure, spectroscopic analysis studies, density functional theory (DFT), non-linear optical properties, and molecular docking (MD) studies of 7-chloro-3-methyl-2-(4-methylbenzyl)-3,4-dihydro-2<i>H</i>-benzo[e][1,2,4]thiadiazine 1,1-dioxide (<b>3</b>) (C₁₆H₁₇ClN₂O₂S) in our study belonging to the thiadiazine family were reported. The crystal is in monoclinic space group P21/c with <i>a</i> = 13.9471(19), <i>b</i> = 6.7140(9), <i>c</i> = 17.645(2) Å, <i>β</i> = 107.641(2)°, <i>V</i> = 1574.6(4) ų, <i>Z</i> = 4, <i>D</i>_<i>c</i> = 1.421 g cm⁻³, and <i>µ</i>(MoK_<i>α</i>, <i>λ</i> = 0.71073 Å) = 0.383 mm⁻¹. The optimized structure of <b>3</b> was performed and compared with experimental results by using DFT with the 6–311 +  + G(d,p) basis set. The chemical parameters, frontier molecular orbitals, and MEPs of <b>3</b> were determined by using DFT calculations. To investigate non-linear optical (NLO) effects of <b>3</b>, the total molecular dipole moment (<i>μ</i>), linear polarizability (<i>α</i>), and the first-order hyperpolarizability (<i>β</i>) were determined by using quantum mechanical studies. The result yields that <i>β</i>_<i>tot</i> of <b>3</b> was compared to urea. In addition to experimental and DFT studies, the MD studies were performed to explain the binding interaction of compound <b>3</b> with AMPAR. Based on its physical and chemical properties, compound <b>3</b> can be considered a prodrug.\u0000</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"643 - 656"},"PeriodicalIF":2.2,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388656","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":"Paradoxes and paradigms: if polyglycine is the polymer, then what is the monomeric repeating unit?","authors":"Stefan Perisanu,&nbsp;Maja Ponikvar-Svet,&nbsp;Kathleen Frances Edwards,&nbsp;Joel Fredric Liebman","doi":"10.1007/s11224-025-02563-x","DOIUrl":"10.1007/s11224-025-02563-x","url":null,"abstract":"<div><p>Proteins/polypeptides are a large class of organic/biochemical/biomedical related molecules most simply and most generally described by the generic structure NH₂CH(R¹)CONHCH(R²)CONHCH(R³),,, NHCH(R^{some large number})COOH, or more properly as the corresponding zwitterion. In these species, R¹, R², R^{some large number} are arbitrarily chosen from a well-defined collection of some 20 affixed groups. The archetypal example is polyglycine, the related “shorter” glycine, diglycine … hexaglycine. For these species, all of these R groups are H and much of their understanding has come from calorimetric determinations of their enthalpies of formation, and more recently high-level quantum chemical calculations. In the current study, we ask the question given as the title of this paper “If polyglycine is the polymer, then what is the monomeric repeating unit)?” Three natural choices are given, − CH₂–CO–NH − , − NH–CH₂ − CO–, or − CH₂–NH–CO − . From the analysis of the energetics of the related dimer, 2,5-diketopierazine, we demonstrate that these choices are in fact equivalent.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1693 - 1699"},"PeriodicalIF":2.2,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02563-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122360","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}