Computational and Theoretical Chemistry最新文献

{"title":"Porphyrin-based Nanorings for sensitive Tabun detection: Insights from density functional theory","authors":"Farnaz Behmagham ,&nbsp;Sattar Arshadi ,&nbsp;Zahraa Sabah Ghnim ,&nbsp;Asha Rajiv ,&nbsp;Ayat Hussein Adhab ,&nbsp;Aman Shankhyan ,&nbsp;Morug Salih Mahdi ,&nbsp;Aseel Salah Mansoor ,&nbsp;Usama Kadem Radi ,&nbsp;Nasr Saadoun Abd","doi":"10.1016/j.comptc.2025.115230","DOIUrl":"10.1016/j.comptc.2025.115230","url":null,"abstract":"<div><div>Tabun is a highly toxic nerve agent that poses significant risks to human health and safety, as well as ecological systems. Its odorless nature complicates detection, highlighting the urgent need for advanced detection technologies to mitigate potential exposure. This study investigates the sensing capabilities of porphyrin-based nanorings, specifically Zinc-(NRP4Zn4) and Magnesium-incorporated (NRP4Mg4) configurations. Utilizing DFT calculations at the CAM-B3LYP/6-31G* level of theory, we comprehensively analyzed their geometrical structures, electronic properties, binding energies, electron transfer numbers, density of states, and HOMO-LUMO distributions. The results indicated significant interactions between the nanorings and Tabun, with significant changes in electronic structure and increased negative charge density on their surfaces. Notably, the binding energies and energy gap alterations suggest that Magnesium-incorporated (NRP4Mg4) configurations could serve as effective sensors for Tabun detection. These findings position NRP4Mg4 nanoring structure as promising candidates for developing efficient sensor capable of rapid and sensitive Tabun detection.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115230"},"PeriodicalIF":3.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850132","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 insights into the optoelectronic properties of (1,1′-biphenyl-1-H-imidazol-2-yl)methanone derivatives: DFT, CDFT and TD-DFT analysis","authors":"Louis-Charl Cloete Coetzee ,&nbsp;Thompho Jason Rashamuse ,&nbsp;Nomampondo Penelope Magwa","doi":"10.1016/j.comptc.2025.115229","DOIUrl":"10.1016/j.comptc.2025.115229","url":null,"abstract":"<div><div>In this study, the compounds (4′-diphenylamino)-[1,1′-biphenyl]-4)(4-(4′-(diphenylamino)-[1,1′-biphenyl]-4)-1-methyl-1<em>H</em>-imidazol-2-yl)methanone (<strong>L1-Methyl</strong>), (4′-diphenylamino)-[1,1′-biphenyl]-4)(4-(4′-(diphenylamino)-[1,1′-biphenyl]-4)-1-octyl-1<em>H</em>-imidazol-2-yl)methanone (<strong>L1-Octyl</strong>), (4’-9<em>H</em>-carbazol-9-yl)-[1,1′-biphenyl]-4)(4-(4’-9<em>H</em>-carbazol-9-yl)-[1,1′-biphenyl]-4)-1-methyl-1<em>H</em>-imidazol-2-yl)methanone (<strong>L2-Methyl</strong>), (4’-9<em>H</em>-carbazol-9-yl)-[1,1′-biphenyl]-4)(4-(4’-9<em>H</em>-carbazol-9-yl)-[1,1′-biphenyl]-4)-1-octyl-1<em>H</em>-imidazol-2-yl)methanone (<strong>L2-Octyl</strong>) were evaluated for optoelectronic properties in the gas phase, using Density Functional Theory (DFT), Conceptual Density Functional Theory (CDFT) and Time-Dependent Density Functional Theory (TD-DFT) calculations. Through TD-DFT calculations, various charge transfer (CT) parameters, such as the disparity between the overall extent of electron-hole spatial extension and the distance of CT (<em>t</em>_index), overlap parameter (<em>S</em>_r), electron-delocalization index (EDI), hole-delocalization index (HDI), binding energies, excitation energies, transition density matrices (TDM), transition dipole moment densities (TDMD), ghost hunter indices, and charge transfer spectra (CTS), were employed to investigate the electron excitation processes in five different excited states, revealing a comprehensive description of these excited state parameters. Notably, local excitations were observed consistently throughout all excited states in the compounds, which is desirable for luminescence. Moreover, a correlation between electron-hole overlap and the length of the alkyl chain was also observed, which was consistent with various other parameters such as C_ele, C_hole, RMSD of electron, RMSD of hole, reorganization energies (λ_e and λ_h), electronic coupling (<em>t</em>_<em>e</em> and <em>t</em>_<em>h</em>), ionization potential (<em>IP</em>), electron affinity (<em>EA</em>), hardness (η), electronegativity (χ), electron donating powers (ω⁻) and electron accepting powers (ω⁺), localized orbital locator π-over plane (LOLIPOP), radiative lifetimes (τ), molar emission coefficients (ε_em), and molar absorption coefficients (ε_Abs). Through CDFT calculations, a potential radical attack on the carbonyl moiety of each compound was identified, explained using the Intrinsic Bond Strength Index (IBSI^IGMH) derived from the Hirshfeld partition. This descriptor can aid in enhancing the lifespan of OLED devices. Covalent character was observed across all the compounds, which could contribute to their stability and performance in optoelectronic applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115229"},"PeriodicalIF":3.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823370","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":"Synthesis and characterization of the Na2CdEDTA complex, and density functional theory (DFT) study of EDTA species","authors":"Jhonatan Rabanal-Sanchez ,&nbsp;Jaime Vega-Chacon ,&nbsp;Yossimar Carrillo-Luna ,&nbsp;Jaime Rosales-Rimache","doi":"10.1016/j.comptc.2025.115213","DOIUrl":"10.1016/j.comptc.2025.115213","url":null,"abstract":"<div><div>Cadmium, a toxic environmental contaminant, accumulates in the food chain, causing oxidative stress and health risks, necessitating detection methods. Our study employs Density Functional Theory (DFT) to investigate the electronic structure and reactivity of EDTA microspecies, focusing on their highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) using ORCA 5.0 and the B3LYP functional. Geometric optimizations utilized the def2-SVP basis set, and the calculations incorporated advanced convergence techniques to ensure accuracy. The results revealed ten distinct EDTA microspecies, each exhibiting unique electronic properties. Notably, the -4YO microspecies predominates at pH levels of 7 or higher, characterized by a high HOMO energy and significant electron delocalization. Reactivity assessments demonstrated varying stability and chemical behavior across the microspecies, with the -4YO showing a propensity for rapid reactions due to electrostatic repulsion among negative charges. The study also synthesized the Na₂CdEDTA complex, characterized by UV–Vis, FT-IR, and XRD techniques. XRD confirmed a distinct crystalline structure, while FT-IR and UV–Vis analyses indicated coordination between Cd²⁺ ions and EDTA's carboxyl groups. The findings emphasize the significant influence of pH on EDTA's chelating efficiency, highlighting its potential in applications like water purification and medical treatment. This work provides a comprehensive understanding of EDTA's electronic structure, reactivity, and complexation behavior with metal ions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115213"},"PeriodicalIF":3.0,"publicationDate":"2025-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823444","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 structural, magnetic, electronic, and optical properties for transition metal doped Cs2Sb2Cl6 using DFT calculation","authors":"Zeeshan Ali ,&nbsp;Munir Ahmed ,&nbsp;M. Usman Saeed ,&nbsp;Ahmed Ali Khan ,&nbsp;Shahan Ali ,&nbsp;Hosam O. Elansary ,&nbsp;Eman A. Mahmoud ,&nbsp;Ihab Mohamed Moussa ,&nbsp;A.U.R. Bacha ,&nbsp;Y. Saeed","doi":"10.1016/j.comptc.2025.115206","DOIUrl":"10.1016/j.comptc.2025.115206","url":null,"abstract":"<div><div>By using 1st principle’s computation, structural stability, electronic, magnetic and optical properties of new transition metal doped double perovskite material Cs₂Sb₂Cl₆ is explored by GGA approximation using Density functional theory (DFT). Cs₂Sb₂Cl₆ showed metallic bandgap and stability in non-magnetic (NM) phase. Doped the transition metal (TM = Ti, V, Cr, Mn, Fe, Co and Ni) in Cs₂Sb₂Cl₆, structural optimization resulting spin-polarized phase stability of Cs₂TMSbCl₆. Tolerance factor and effective mass were calculated for an efficient charge transport. Stability of studied compounds were found stable by thermodynamically, mechanically and dynamically. Electronic band structures show half-metal characteristics of all compounds and orbital contribution were discussed in total and partial density of states. The total magnetic moment of Cs₂TMSbCl₆ was calculated in the study, and the results showed that transition metal was primarily responsible for the material’s robustness in lattice constant compression by 20%, 20%, 14%, 13% and 6% respectively. To sum up, the more suitable and commendable candidate for spintronics among our studied double perovskite materials are Cs₂TiSbCl₆ , Cs₂VSbCl₆, Cs₂CrSbCl₆, Cs₂CoSbCl₆ and Cs₂NiSbCl₆ because such compounds have 100% polarization at Fermi level. High figure of marit shows the potential applications of these materials in thermoelectric generators.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115206"},"PeriodicalIF":3.0,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785682","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":"Multiscale molecular modeling of structural properties of amorphous perfluoro-poly(ethylene oxide)","authors":"Kanjana Sirirak,&nbsp;Visit Vao-soongnern","doi":"10.1016/j.comptc.2025.115228","DOIUrl":"10.1016/j.comptc.2025.115228","url":null,"abstract":"<div><div>Multiscale molecular modeling was developed to characterize amorphous structures of perfluoro-poly(ethylene oxide), PF-PEO, in comparison to normal poly(ethylene oxide), N-PEO. The rotational isomeric state (RIS) models derived from <em>ab initio</em> calculation and the Lennard-Jones (LJ) potential energy with the proposed parameters were employed to treat the intramolecular and non-bonded interaction of coarse-grained (CG) models These CG models can be equilibrated effectively by the Monte Carlo (MC) algorithm. Fully atomistic models of amorphous PF-PEO and N-PEO structures can be successfully generated <em>via</em> the reverse-mapping procedure<strong>.</strong> Compared to N-PEO, PF-PEO tends to have a smaller chain dimension with increased amplitudes of <em>gauche</em> conformation in C<img>C bonds although a significantly large fraction of <em>trans</em> conformation in O<img>C and C<img>O bonds. The amorphous structure of PF-PEO exhibits a larger separation of the atom-pair correlation function and a lower amplitude of solubility parameter. The predicted X-ray scatterings are provided for comparison with experiments.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115228"},"PeriodicalIF":3.0,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785683","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":"Mechanism of CH alkylation of cyclic sulfonamides and Cyclohexylboronic acid: A DFT investigation","authors":"Yu-Han Shi,&nbsp;Da-Gang Zhou","doi":"10.1016/j.comptc.2025.115220","DOIUrl":"10.1016/j.comptc.2025.115220","url":null,"abstract":"<div><div>Mechanisms for the C<img>H alkylation of cyclic sulfonamides have been investigated with M06-2×-D3/ma-def2-svp method and basis set in the solvent of CH₃CN with SMD model. The calculations suggest that cyclohexylboronic acid (R1) goes through homolysis process to obtain the cyclohexane radical (IM2), which can have an addition reaction to get product derivates. Finally, the two possible paths (a1 and a2) could help to finish the HAT (Hydrogen Atom Transfer) process to yield final product. Gibbs free energy surfaces show that path a2 is favorable. While the addition of TFA (CF₃COOH) reveals that the proton transfer process would firstly occur and the protonated cyclic aldimine (R2) and IM2 formed a radical intermediate, which has two possible paths (b1 and b2) to yield the final product. Gibbs free energy profiles suggest that the favorable process is consecutive proton transfer and HAT reactions. All in all, the path with the participation of TFA is the most favorable. Results would provide valuable insights into these types of interactions and related ones.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115220"},"PeriodicalIF":3.0,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785681","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":"Exploring the role of hydrostatic pressure variation in tailoring essential physical properties of thermodynamically stable La2Zr2O7 pyrochlore oxide for high-performance photovoltaics: A first principles calculations","authors":"Shahid Iqbal ,&nbsp;Shafaat Hussain Mirza ,&nbsp;Muhammad Adnan Samhi ,&nbsp;Nargis Bano ,&nbsp;Muhammad Zulfiqar ,&nbsp;Laiba Tariq","doi":"10.1016/j.comptc.2025.115221","DOIUrl":"10.1016/j.comptc.2025.115221","url":null,"abstract":"<div><div>This investigation explores the structural, molecular dynamics, electronic, elastic and mechanical, optical, phonon dispersion, and thermodynamic characteristics of La₂Zr₂O₇ under different hydrostatic pressures from 0 to 100 GPa with increments of 20 GPa through first-principles calculation by employing density functional theory. The result demonstrates a decrease in the band gap as pressure increases, maintaining the direct band gap and ensuring no disruption to the structural integrity of La₂Zr₂O₇. The dynamic stability has been evaluated using molecular dynamics and phonon dispersion simulations. The degree of localized electrons in different bands was confirmed by examining the pressure-induced total and partial density of states. The substance shows notable UV optical absorption, increasing with pressure and shifting to higher energies. La₂Zr₂O₇ is mechanically stable per the Born stability requirements. Furthermore, by using the quasi-harmonic Debye model in the region of 0–100 GPa pressure and 0–1000 K temperature, we may anticipate the compound's thermodynamic impacts on macroscopic characteristics, which will confirm its use in thermodynamic devices. The material's suitable properties under varying pressure suggest its potential applications in high-performance photovoltaic.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115221"},"PeriodicalIF":3.0,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143817106","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":"Exploring the influence of halogen-substituted Cp*RuX catalysts on RuAAC [3 + 2] cycloaddition: A quantum mechanical investigation”","authors":"Ali A. Khairbek ,&nbsp;Maha I. Al-Zaben ,&nbsp;Ralph Puchta ,&nbsp;Renjith Thomas","doi":"10.1016/j.comptc.2025.115223","DOIUrl":"10.1016/j.comptc.2025.115223","url":null,"abstract":"<div><div>This study investigated the mechanism of azide-alkyne cycloaddition reactions catalyzed by complexes of ruthenium, specifically Cp*RuX complexes, with various halides (F, Cl, Br, and I). Using the MN12-L/Def2-SVP basis set for all the elements and the Def2-TZVP for Ru (including a pseudopotential for Ru and I) calculations, this research employs an advanced basis set and pseudopotential methods tailored for the elements involved, with a particular focus on the formation of a specific regioisomer. A comparison of the catalytic pathways revealed that the efficiency of the 1,5 pathway surpasses that of the 1,4 pathway in all the examined complexes, particularly when assessed in a common organic solvent. This study highlights the significant role of halogen identity in these complexes, establishing a catalytic activity trend influenced by the halogen used. Detailed analyses using several computational techniques were performed to examine the molecular structures, electron densities, and interactions, demonstrating the potential to enhance catalytic performance by carefully selecting substituted complexes. This research provides valuable insights for designing effective catalysts for click chemistry applications, emphasizing the impact of halogen substitution on catalytic efficiency.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115223"},"PeriodicalIF":3.0,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785680","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":"Importance of electronic and steric effects on proton tunneling dynamics of 2-substituted Malonaldehyde: A computational approach","authors":"Luca Nanni ,&nbsp;Savaş Kaya","doi":"10.1016/j.comptc.2025.115225","DOIUrl":"10.1016/j.comptc.2025.115225","url":null,"abstract":"<div><div>This study explores how the electronic and steric effects of various substituents influence the proton tunneling dynamics of isolated malonaldehyde. By employing computational methods, we analyze the shape of the potential barrier, the electronic structure of the transition state, the vibrational spectrum, and the energy splitting of the hydroxyl vibrational level based on the substituent's characteristics. Additionally, we investigate the rates of proton tunneling at room temperature. Although this methodological approach is developed for free molecules, it can also be applied to study and design hydrogen-based molecular crystals for optical and electronic applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115225"},"PeriodicalIF":3.0,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143799808","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":"Evaluating the drug delivery and sensing performance of XB23N24, (X = B, Al, Ga) nanocages for gemcitabine anticancer drug","authors":"Natarajan Sathiyamoorthy Venkataramanan","doi":"10.1016/j.comptc.2025.115222","DOIUrl":"10.1016/j.comptc.2025.115222","url":null,"abstract":"<div><div>The interaction of pristine B₂₄N₂₄ nanocages and their Al and Ga-doped nanocages with gemcitabine (GEM) drug was evaluated using density functional theory (DFT) to evaluate BN nanocages for the purpose of GEM nanosensors and drug delivery vehicles. GEM undergoes adsorption on the nanocages either on the boron atom or on the dopant atom. The domain-based local pair natural orbital (DLPNO)-based coupled-cluster method with single, double, and triple excitations (CCSD(T)) based calculations show that the adsorption energy of the drug was −31.79, −61.51, and − 59.60 kcal mol⁻¹ for bare B₂₄N₂₄ and Al and Ga doped nanocages. The doping of metals has enhanced the dipole moment, and the complexes were found to have higher solvation energy than gemcitabine, which helps to improve the solubility and bioavailability of GEM. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and HOMO-LUMO energy gap were sensitive to the dopant atom, and the low energy gap was found for the GEM/B₂₄N₂₄ complex with a substantial increase in electrical conductivity. Noncovalent interaction analysis shows that the hydrogen atom of the amide group in GEM makes a bond with the nanocage, which would reduce the deamination of the group and thereby increase the half-life of the drug. Calculations indicate that the half-life of the drug can be modulated using the judicious choice of attempted frequency and dopant metal atom. The UV–visible spectra of GaB₂₃N₂₄ nanocage were found to show substantial redshift when GEM is adsorbed on it and could, therefore, be a photosensor. The surge of work function upon the adsorption of GEM on B₂₄N₂₄ supports the pristine nanocage, which could be a work function (Φ) type electronic sensor used to detect GEM. Thus, B₂₄N₂₄ nanocages are promising devices for work function-type electronic sensors and Ga-doped nanocages as photosensors and drug carriers.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115222"},"PeriodicalIF":3.0,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143777019","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}