International Journal of Quantum Chemistry最新文献

{"title":"Insights Into Guanine Radical Cation Deprotonation Using the Quantum Mechanics and Quantum Mechanics/Molecular Mechanics (ABEEM) Methods","authors":"Yue Wang,&nbsp;Cui Liu,&nbsp;Lidong Gong,&nbsp;Zhongzhi Yang","doi":"10.1002/qua.27491","DOIUrl":"https://doi.org/10.1002/qua.27491","url":null,"abstract":"<div>\u0000 \u0000 <p>In double-stranded DNA, a rapid deprotonation of guanine radical cation (G^•+) hinders the long-distance transfer of positive charge (hole). It is significant to explore the proton transfer of G^•+ for designing other DNA structures with high electrical conductivity. The deprotonation of G^•+ is explored in the 1H₂O, 2H₂O, 3H₂O, and 9H₂O models by quantum mechanics (QM) method. The results indicate that the second hydration shell facilitates proton transfer. The QM/molecular mechanics (MM) (ABEEM) method accurately simulates polarization and charge transfer effects through the implementation of the reactive valence-state electronegativity piecewise functions and setting local charge conservation conditions. The QM/MM(ABEEM) method has been developed to investigate the 9H₂O model. The obtained activation energy (16.3 ± 0.8 kJ/mol) through molecular dynamics simulations is consistent with experimental data (15.1 ± 1.5 kJ/mol), demonstrating the accuracy of the QM/MM(ABEEM) method in simulating proton transfer in the DNA system. The deprotonation rate of G^•+ in the free base (1.5 × 10⁷ s⁻¹) is faster than that of G^•+ within double-stranded DNA (10⁶–10⁷ s⁻¹), which indicates that the free G base is an avoidable participant when designing hole transfer carrier due to its rapid deprotonation rate. Concurrently, the relationship between the proton transfer distance and potential barrier is monotone increasing, meaning that the long-range proton transfer corresponds to high energy barrier. The molecule involved in long-range proton transfer of G^•+ is more suitable as DNA electronic devices. This research provides valuable microscopic insight into deprotonation to advance the advancement of DNA structures with high electrical conductivity.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical Study on the Synthesis Efficiency and Yield of Imidazole Derivatives Based on the Glyoxal and Diamine","authors":"Huaxin Liu,&nbsp;Zhiyang Chen,&nbsp;Yinhua Ma,&nbsp;Meiheng Lv,&nbsp;Shuhui Yin,&nbsp;Fangjian Shang,&nbsp;Jianyong Liu","doi":"10.1002/qua.27476","DOIUrl":"https://doi.org/10.1002/qua.27476","url":null,"abstract":"<div>\u0000 \u0000 <p>Imidazole structures are significant molecular frameworks in pharmaceutical and energetic material research. The synthesis efficiency and yield of their derivatives often vary greatly, making it challenging to establish reaction regularity. In this study, we investigated two types of imidazole derivatives with notably different synthesis efficiencies and yields. Our findings reveal that the catalysis of H₂O molecules is crucial for ensuring synthesis efficiency, while side reactions are influenced by the acidity of the solution during the process, thereby affecting the synthesis yield. We observed that the energy barrier for the H₂O-catalyzed ipsilateral H transfer process was reduced to 12.0 from 40.1 kcal/mol, significantly enhancing the reaction efficiency. The synthesis of 34-dihydroxyimidazolidine-2-ketone was found to have a low yield of 19.2% due to competitive side reactions in the reaction system, which have higher energy barriers compared to the desired synthesis pathway. These findings provide a theoretical foundation for future research to optimize the synthesis of imidazole derivatives. Enhancing synthesis conditions could significantly benefit pharmaceutical applications and the development of advanced energetic materials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational Approach to the Study of Acidochromic Properties of Donor-π-Acceptor Systems Based on Dimethylamino-Substituted Dyes With Intramolecular Charge Transfer","authors":"Evgeny Mediantsev,&nbsp;Nikita Dubinets,&nbsp;Natalia Lobova","doi":"10.1002/qua.27488","DOIUrl":"https://doi.org/10.1002/qua.27488","url":null,"abstract":"<div>\u0000 \u0000 <p>This work is devoted to the study of the influence of protonation on the photophysical properties of dimethylamino-substituted styryl dyes. The formation of a bond on the unshared nitrogen electron pair involved in conjugation with the dye chromophore changes the mobility of the terminal group of the donor fragment and thereby “switches” the molecule from n-π* to π-π* mode. The correlations found between changes in the electron density of the dye in native form and during protonation and changes in its properties contribute to the study of the ground and excited states of these compounds and the energy transitions between them. Comparison with analog compounds and consideration of vibronic effects allow us to evaluate the potential advantages and limitations of the TD-DFT method in the calculation of electronic transitions in styryl dyes. The work contributes to the understanding of the influence of protonation on the behavior of dyes with a nitrogen atom in the donor part of the chromophore of the molecule. The patterns found can be applied to similar chromophore systems.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of Hydantoin-Based Drugs Used in the Treatment of Epilepsy Using Quantum Chemical Calculations, Molecular Docking, Molecular Dynamics, ADMET, In Vitro, and Spectroscopic Methods","authors":"Minnet Can Kandemir,&nbsp;Bilge Bicak,&nbsp;Serda Kecel-Gunduz,&nbsp;Gizem Akman","doi":"10.1002/qua.27485","DOIUrl":"https://doi.org/10.1002/qua.27485","url":null,"abstract":"<p>Present investigation deals with the structural and pharmacokinetic properties of hydantoin-based drug molecules such as phenytoin, mephenytoin, and ethotoin. Hydantoin-based drugs are widely used as anticonvulsants in the treatment of epilepsy. In this study, optimized structures, and theoretical vibrational wavenumbers of phenytoin, mephenytoin, and ethotoin molecules were determined using Gaussian 09 program with density functional theory (DFT) and B3LYP/6-311++G(d,p) basis set, vibration mode assignments were performed with the GAR2PED program, and the theoretical results were supported by FTIR and Raman spectroscopy. In addition, thermodynamic parameters, Mulliken charge values, HOMO-LUMO, natural bond orbital, MEP, hyperpolarizability analyzes of hydantoin-based molecules were performed. Docking analysis of all molecules with the GABA-AT receptor, which has an important place in epilepsy studies, were also carried out. Then, the molecular dynamic (MD) simulations of the hydantoin-based drugs-GABA-AT complexes were realized for 50 ns. ADMET profiles of all molecules were determined and presented by parameters of toxicity and drug-likeness. Additionally, to determine the effects of hydantoin-based drugs on glioblastoma cells, cytotoxic effects of phenytoin, mephenytoin, and ethotoin were evaluated on U-87 Human glioblastoma cell line.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27485","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational Investigation of the Ru-Mediated Preparation of Benzothiazoles From N-Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity","authors":"Pacharaporn Krawmanee,&nbsp;M. Paul Gleeson,&nbsp;Duangkamol Gleeson","doi":"10.1002/qua.27480","DOIUrl":"https://doi.org/10.1002/qua.27480","url":null,"abstract":"<div>\u0000 \u0000 <p>Synthesis of novel benzothiazoles via intramolecular C<span></span>S bond formation reactions is increasingly being explored since they have been found in a wide range of natural products and pharmaceutical agents. Sharma et al. reported the ruthenium-catalyzed preparation of novel benzothiazole derivatives from <i>N</i>-arylthiourea precursors, with a range of reaction yields and selectivity being observed. We have employed a density functional theory-based computational model to investigate the reaction mechanism leading to the benzothiazole product and help uncover the origin of the differing experimental yields and substrate specificities. We proposed a modified mechanistic scheme where the rate-determining step to be the synchronized breaking of the peroxide bond of the oxidizing agent with the concomitant proton-coupled electron transfer from the haloarene urea and a Ru-bound water molecule, not electrophilic Ru<span></span>C bond activation. Evidence for this being the rate-determining step is (a) the barrier is consistent with a lack of kinetic isotope effects associated with the <i>ortho</i>-H atom and (b) the computed rate-determining barriers for 10 <i>N</i>-arylthiourea substrates show good correlation with the observed yield.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142316893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrostatic Pressure-Tuning of Opto-Electronic and Thermoelectric Properties Half-Heusler Alloy RhTiP With DFT Analysis","authors":"Aparna Dixit,&nbsp;Arti Saxena,&nbsp;Jisha Annie Abraham,&nbsp;Shubha Dubey,&nbsp;Ramesh Sharma,&nbsp;Saif M. H. Qaid,&nbsp;Ivan Štich,&nbsp;Muhammad Aslam,&nbsp;Anatoly Zetsepin","doi":"10.1002/qua.27482","DOIUrl":"https://doi.org/10.1002/qua.27482","url":null,"abstract":"<div>\u0000 \u0000 <p>Utilizing DFT along with Boltzmann transport theory, the structural, elastic, electrical, optical, and thermoelectric properties of half-Heusler compound RhTiP have been calculated in principle to examine the pressure effect in the range of 0–40 GPa. As pressure increases, the volume and normalized lattice parameter decreased. In addition to satisfying the Born stability criterion, which ensured the compound RhTiP “natural stability,” the zero pressure elastic constants and the pressure-dependent elastic constants are positive up to 40 GPa. The band structure computations guarantee the semiconductor nature of RhTiP, as demonstrated by the presence of electronic band gap of 1.035 eV at zero pressure. Using the Voigt-Reuss-Hill (VRH) averaging scheme under pressure, we have determined the values of this compound's bulk modulus <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>B</mi>\u0000 </mrow>\u0000 <annotation>$$ B $$</annotation>\u0000 </semantics></math>, shear modulus <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>G</mi>\u0000 </mrow>\u0000 <annotation>$$ G $$</annotation>\u0000 </semantics></math>, Young's modulus <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>E</mi>\u0000 </mrow>\u0000 <annotation>$$ E $$</annotation>\u0000 </semantics></math>, Pugh ratio <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>B</mi>\u0000 <mo>/</mo>\u0000 <mi>G</mi>\u0000 </mrow>\u0000 <annotation>$$ B/G $$</annotation>\u0000 </semantics></math>, Poisson's ratio <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>v</mi>\u0000 </mrow>\u0000 <annotation>$$ v $$</annotation>\u0000 </semantics></math>, and anisotropy factor <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>A</mi>\u0000 </mrow>\u0000 <annotation>$$ A $$</annotation>\u0000 </semantics></math>. Because the bulk modulus responds linearly to pressure, the material's hardness increases as pressure rises. Additionally, under pressures up to 40 GPa, the optical characteristics of RhTiP, including their reflectivity, absorptivity, conductivity, dielectric constant, refractive index, and loss function, were assessed and discussed. Furthermore, the thermoelectric properties are also studied for the materials and supports the tunning of pressure. This study provides a gateway to how the optoelectronic and transport properties of cubic RhTiP could be tuned by employing external pressure.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142313266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum Chemical Molecular Dynamics Simulations for Methane-Water Cages","authors":"Giuseppe Lanza","doi":"10.1002/qua.27487","DOIUrl":"https://doi.org/10.1002/qua.27487","url":null,"abstract":"<p>The dynamic stability of various methane-water clathrate-like cages (CH₄@(H₂O)_<i>n</i>, <i>n</i> = 16, 18, 20, 22), has been analyzed explicitly considering thermal effects by means of ab initio M06-2X/6–31+G*/PCM calculations, which make use of Gaussian basis functions. Starting from the equilibrium filled cage structures, <i>classical</i>, dynamic reaction coordinate (DRC) on the Born–Oppenheimer surface, and <i>semiclassical</i>, Born–Oppenheimer plus harmonic zero-point energy surface (BOMD), molecular dynamics have been carried out. Water molecules have a high tendency to orient covalent O–H bonds tangentially to the hydrophobic surface, thus clathrate-like arrangements are an acceptable model to fully hydrate methane. If the cage size is such as to minimize core repulsion, due to electron cloud overlap, and to maximize host–guest van der Waals attractions, the clathrate-like structures have a life-time of two picoseconds in <i>classical</i> DRC simulations. The inclusion of quantum kinetic energy in BOMD simulations results in less structured cages with a reduced amount of hydrogen bond network. The preferential tangential orientation of the O-H bonds is largely maintained, although few of them point toward the methane for a very short time in BOMD simulations. The reduced configurational space of water molecules hydrating hydrophobic moiety is highlighted, thus any satisfactory molecular modeling has to account for it.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27487","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142313268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study","authors":"Muhammad Khuram Shahzad,&nbsp;Shoukat Hussain,&nbsp;Ghulam Abbas Ashraf,&nbsp;Waqar Azeem,&nbsp;Vineet Tirth,&nbsp;Hassan Alqahtani,&nbsp;Ali Algahtani,&nbsp;Tawfiq Al-Mughanam","doi":"10.1002/qua.27481","DOIUrl":"https://doi.org/10.1002/qua.27481","url":null,"abstract":"<div>\u0000 \u0000 <p>The use of solar water-splitting technology is anticipated to reduce the disparity between demand and consumption of energy. Herein, CASTEP software is used to investigate the perovskite CsSiX₃ (X = Cl and F) materials by applying GGA-PBE exchange–correlation functional. According to structure properties, compounds possess a cubic structure of “pm3m” by using space group 221. The direct band gaps in the CsSiX₃ (X = Cl and F) compounds are 1.04 and 1.07 eV, respectively. Measures of the density of states and the partial density of states (PDOS) are being utilized to determine the degree of electron localization in several bands. The compounds' optical characteristics are examined by altering their relation between the dielectric function (DF) scales and the pertinent peak. According to our results, the mechanical properties show that CsSiCl₃ is brittle (0.13, 045) and CsSiF₃ is ductile (0.32, 2.52) and stable with covalent bonds. Compounds CsSiCl₃ and CsSiF₃ modulus and elastic constants are {<i>B</i> (8.259, 52.375), <i>E</i> (8.110, 55.082), and <i>G</i> (18.331, 20.790)} and {<i>C</i>₁₁ (13.766, 73.566), <i>C</i>₁₂ (5.506, 41.780), and <i>C</i>₄₄ (10.763, 24.052)} are found, according to mechanical properties. Therefore, such materials can be used for photovoltaic light absorption in the visible spectrum. These materials offer a wide range of possible uses in sensing and solar conversion because compounds combine effectively.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142313267","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational Study on SnS2 as Anode Material for Magnesium Ion Battery","authors":"Jianmeng Dang,&nbsp;Yanze Li","doi":"10.1002/qua.27478","DOIUrl":"https://doi.org/10.1002/qua.27478","url":null,"abstract":"<div>\u0000 \u0000 <p>The strain can regulate the electronic properties of transition metal sulfides and enhance their application in ion battery electrode materials. In this article, the potential of single-layer SnS₂ as anode material for magnesium ion batteries under shear strain and torsional strain was studied by first-principles calculation. The calculation of adsorption energy shows that the strain does not have a great influence on the structural stability. The band gap of SnS₂ calculated by HSE06 is 2.210 eV. When Mg is on the surface of SnS₂, the band gap of SnS₂ drops to 0.113 eV, which shows quasi-metallic properties. Both strains can regulate the band gap value of SnS₂. The diffusion energy barrier of SnS₂ after strain is significantly lower than that without strain. After torsion strain, the diffusion barrier of Mg ions on SnS₂ is 0.11 eV. The research results provide a theoretical basis for the design of magnesium ion batteries.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142275067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advanced Computational Insights Into the Optical, Electronic, and Thermoelectric Characteristics of Novel Rare-Earth Ternary Chalcogenides","authors":"Abdelhay Salah Mohamed,&nbsp;Faheem Abbas","doi":"10.1002/qua.27484","DOIUrl":"https://doi.org/10.1002/qua.27484","url":null,"abstract":"<div>\u0000 \u0000 <p>Rare-earth ternary materials are distinguished by their tunable optoelectronic characteristics and high thermal stability. First principles computations examine the intricate interaction of novel rare-earth-based ternary chalcogenide's electronic, optical, and thermoelectric properties. The spin-down channel of PrHSe exhibits a substantial energy gap resulting in half-metallic behavior. The f orbitals of Pr and Er play an important role in forming bonds with Se and H atoms, contributing significantly to the valence band. The preponderance of Pr-f and Er-f orbitals near the top of the valence band indicate that electrons in these orbitals are the most energetic and participate in bonding interactions within these materials. The ErHSe has a greater absorption rate than PrHSe, and both materials behave isotropically in the <i>xx</i> and <i>zz</i> directions. The highest peaks of the reflection coefficient (50%–70%) in the 1.0–13.8 eV range suggested a significant level of UV reflectivity. The PrHSe has a higher intrinsic carrier concentration for conduction than ErHSe. At lower temperatures, carrier concentrations increase due to thermal activation processes, improving the Seebeck coefficient in these materials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142273292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}