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Product Vibrational State Distributions of F+CH_(3)OH reaction on Full-Dimensional Accurate Potential Energy Surface

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Chinese Journal of Chemical Physics 2022年第1期35卷 153-166,I0064页

作者： Meng Zhang Yongfa Zhu Jun Li School of Chemistry and Chemical Engineering&Chongqing Key Laboratory of Theoretical and Computational Chemistry Chongqing UniversityChongqing 401331China School of Chemistry and Chemical Engineering Hubei Polytechnic UniversityHuangshi 435003China

The hydrogen abstraction reaction of methanol with fluorine atoms can produce HF and CH_(3)O or CH_(2)OH radicals,which are important in the environment,combustion,radiation,and interstellar *** this work,the dynamics of this typical reaction is investigated by the quasi-classical trajectory method based on a recently developed globally accurate full-dimensional potential energy ***,the vibrational state distributions of the polyatomic products CH_(3)O and CH_(2)OH are determined by using the normal mode analysis *** is found that CH_(3)O and CH_(2)OH are dominantly populated in the ground state when the reactants are at the ground ro-vibrational *** OH stretching mode,torsional mode,H_(2)CO out-of-plane bending mode and their combination bands in the CH_(2)OH product can be effectively excited once the OH stretching mode of the reactant CH_(3)OH is excited to the first vibrationally excited *** of the available energy flows into the HF vibrational energy and the translational energy in both channels,while the radical products,CH_(3)O or CH_(2)OH,receive a small amount of energy,consistent with experiment,which is an indication of its spectator nature.

关键词： Normal mode analysis Potential energy surface CH_(3)OH Product energy partitioning hydrogen abstraction reaction

PERFORMANCE AND INITIATION MECHANISM OF ISOPROPYLTHIOXANTHONE IN SURFACE PHOTOGRAFTING

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Chinese Journal of Polymer Science 2000年第5期18卷 431-435页

作者： Wan-tai Yang Mei-zhen Yin Yu-feng Sun College of Material Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China 北京化工大学北京

In a polymerization model with low density polyethylene (LDPE) as the substrate and acrylic acid (AA) as the monomer, the performance of isopropylthioxanthone (ITX) in initiating surface photografting polymerization was evaluated. The results show that the reactivity of photopolymerization and photografting of ITX locate between benzophenone (BP) and benzildimethylketal (BDK) for polymerization, BDK > ITX > BP; for surface grafting polymerization, BP > ITX > BDK. These results can be explained by a reaction mechanism of the inter-molecular or intra-molecular hydrogen abstraction reaction of ITX.

关键词： photografting polymerization photopolymerization hydrogen abstraction reaction

Density Functional Theory Studies on the Mechanism of Activation Formic Acid Catalyzed by Transition Metal Oxide MoO

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Chinese Journal of Structural Chemistry 2018年第8期37卷 1175-1185页

作者：关俊霞梁言杨静杨笑春贾静娴 Department of Chemistry Tangshan Normal College

This paper systematically studies the reaction mechanisms of formic acid catalyzed by transition metal oxide MoO. Three different reaction pathways of Routes I, Ⅱ and Ⅲ were found through studying the reaction mechanism of transition metal oxide MoO catalyzing the formic acid. The transition metal oxide MoO interacts with the C=O double bond to form chiral chain compounds（Routes I and Ⅱ） and metallic compound MoOH2（Route Ⅲ）. In this paper, we have studied the mechanisms of two addition reaction pathways and hydrogen abstraction reaction pathway. Routes I and Ⅱ are both addition reactions, and their products are two different chiral compounds MoO3CH2, which are enantiomeric to each other. In Route Ⅲ, metal compounds MoOH2 and CO2 are obtained from the hydrogen abstraction reaction. Among them, the hydrogen abstraction reaction occurring in Route Ⅲ is more likely to occur than the others. By comparing the results of previous studies on the reaction of MxOy-＋ ROH（M= Mo,W; R = Me, Et）, we found that the hydrogen abstraction mechanism is completely different from the mechanism of oxygen-containing organic compound catalyzed by MxOy.

关键词： reaction mechanism formic acid activation transition metal oxide MoO hydrogen abstraction reaction addition reaction

DFT Study of VOC Pollutants Catalyzed by Optimal MoxOy:Exploration of reaction Mechanism of CH3COOH + MoO2

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Chinese Journal of Structural Chemistry 2020年第5期39卷 861-872页

作者： GAO Xiao-Zhen PANG Yu YANG Jing YANG Xiao-Chun SHEN Yu-Long JIA Jing-Xian MENG Xiang-Jun Yangquan Municipal Key Laboratory of Quantum Manipulation Shanxi Institute of TechnologyYangquan 045000China Department of Chemistry Tangshan Normal CollegeTangshan 063000China Department of Atmospheric Sciences Texas A&M universityTX 77843USA

We propose the complicated catalytic mechanisms for the acetic acid molecule catalyzed by transition metal oxide MoO2 based on density functional theory *** geometries and energetic values of all stationaries and transition states involved in the three different reaction pathways(ChannelsⅠ,ⅡandⅢ)are reported and *** reaction mechanisms are fully different from that of MoxOy catalyzing volatile organic compounds(VOCs)in previous *** completely new mechanisms catalyzed by MoO2 for acetic acid have been discovered for the first ***Ⅰ(ⅠA andⅠB)andⅡare both addition reactions and channelⅢis hydrogen abstraction reaction by producing a leaving *** barrier energies of reaction are also compared with other catalytic reactions,showing that MoO2 catalyst expresses a lower barrier energy(8.22 kcal/mol)by addition reaction,which represents MoO2 tends to absorb acetic acid pollution gas via addition reaction rather than release toxic *** also means that MoO2 is a more effective and representative catalyst and is suitable for further study of catalytic carboxylic acids,so the reaction mechanisms may provide a useful theoretical guidance and solution for the catalysis of carboxylic acids.

关键词： reaction mechanism acetic acid elimination molybdenum dioxide addition reaction hydrogen abstraction reaction