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The role of hydrogen bonding in solubilizing camptothecin in hydrophilic and hydrophobic ionic liquids

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Green Chemical Engineering 2024年第4期5卷 489-500页

作者： Xiaotong Zhu Liwen Mu Jiahua Zhu Xiaohua Lu Yuanhui Ji Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing211189China State Key Laboratory of Materials-oriented Chemical Engineering College of Chemical EngineeringNanjing Tech UniversityNanjing211816China

Utilizing ionic liquid(IL)-water mixtures as selective extraction solvents for raw materials from natural sources represents an efficacious approach;however,elucidating the underlying mechanisms inherent in various types of IL-aqueous solutions continues to pose a significant *** this study,molecular dynamics simulations and density functional theory calculations are employed to illuminate the influence of the functional anion within ILs and the water content on the solvation mechanism and phase separation phenomena observed during the extraction of camptothecin(CPT)using aqueous IL *** simulation results show that the anions in ILs preferentially dissolve CPT through hydrogen bonding at low water *** the water concentration increases,the hydrophobic IL binds more tightly to CPT,enabling the water to *** anions in hydrophilic IL form hydrogen bonds with water instead,further enhancing the dissolution of *** work reveals the mechanism of phase separation and solvation of different types of IL aqueous solutions,which is helpful in developing new drug extraction and purification technologies.

关键词： Ionic liquids Hydrogen bonding Molecular dynamics simulation Phase separation quantum chemistry calculations

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Structural and Bonding Properties of Al_(n)C_(4)^(−/0)(n=2−4)Clusters:Anion Photoelectron Spectroscopy and Theoretical calculations

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Chinese Journal of Chemical Physics 2021年第6期34卷 769-776,I0002,I0003,I0053-I0055页

作者： Chao-jiang Zhang Shuai-ting Yan Hong-guang Xu Xi-ling Xu Wei-jun Zheng Beijing National Laboratory for Molecular Sciences(BNLMS) State Key Laboratory of Molecular Reaction DynamicsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

We measured the photoelectron spectra of Al_(n)C_(4)^(−)(n=2−4)clusters by using size-selected anion photoelectron *** structures of Al_(n)C_(4)^(−/0)(n=2−4)clusters were explored with quantum chemistry calculations and were determined by comparing the theoretical results with the experimental *** is found that the most stable structure of Al_(2)C_(4)^(−) anion is a C_(2v)symmetry planar structure with two Al atoms interacting with two C_(2)*** addition,Al_(2)C_(4)^(−) anion also has a D∞h symmetry linear structure with two Al atoms located at the two ends of a C_(4)chain,which is slightly higher in energy than the planar *** most stable structure of neutral Al_(2)C_(4)has a D∞h symmetry linear *** most stable structure of Al_(3)C_(4)^(−) anion is a planar structure with three Al atoms interacting with two C_(2)*** neutral Al_(3)C_(4)cluster has a C_(2v)symmetric V-shaped bent *** global minima structures of both Al_(4)C_(4)^(−) and neutral Al_(4)C_(4)are C_(2)h symmetry planar structures with four Al atoms interacting with the ends of two C_(2)*** natural density partitioning analyses of Al_(n)C_(4)^(−)(n=2−4)clusters show that the interactions between the Al atoms and C_(2)units have bothσandπcharacters.

关键词： Anion photoelectron spectroscopy quantum chemistry calculations Planar aluminum-carbon structures

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QSAR(QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS)STUDY ON QINGHAOSU(ARTEMISININ)DERIVATIVES

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Progress in Natural Science:Materials International 1991年第1期 72-74页

作者： WU JI’AN CHEN KAIXIAN JI RUYUN Laboratory of New Drug Research,Shanghai Institute of Materia Medica,Academia Sinica,Shanghai 200031,PRC

For development of novel drugs,at present it is one of the most fascinating ways,totake a natural bioactive substance isolated from herbs as a lead compound,to modify itsstructure in order to derive new compounds with... 详细信息

关键词： Qinghaosu(QHS,artemisinin) partition coefficient quantitative structure-activity relationships(QSAR) quantum chemistry calculations

Influence of Nitro Group Substitutes to the Stability and Energetic Properties of N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine

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American Journal of Analytical chemistry 2017年第2期8卷 125-141页

作者： Jelena Tamuliene Jonas Sarlauskas Svajone Bekesiene Institute of Theoretical Physics and Astronomy Vilnius UniversityVilniusLithuania Institute of Biochemistry Vilnius UniversityVilniusLithuania The General Jonas Zemaitis Miltitary Academy of Lithuania VilniusLithuania

In the paper, we aim to show N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine (HM-I) as explosive material that satisfies requirements of sensitivity and hydrolytically stability. The influence of nitro group substitutions on the thermal and chemical stability as well as the explosive performance of HM-I is also investigated. We found that nitro group substitution to the triazole ring of HM-I can significantly improve the properties of this new material. Only -NH2 substitution position (but not their number) in the core molecule is appropriate to increase the stability and improve explosive performances of HM-I.

关键词： Explosive Materials quantum chemistry calculations Detonation Velocity Oxygen Balance

Coupling of Methane and Carbon Dioxide by Gas-Phase Ions

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Coupling of Methane and Carbon Dioxide by Gas-Phase Ions