欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
采用密度泛函理论方法研究了富氧自由基HOOO与CH2FCHF2分子的反应机理.用MPW1K和BHandHLYP方法结合6-31＋G（d,p）基组优化了反应势能面上各驻点的几何构型.用内禀反应坐标（IRC）计算和频率分析方法对过渡态进行了验证.对所有的驻点进行了CCSD/6-31＋G（df,p）∥MPW1K/6-31＋ G（d,p）的单点能量计算.CH2FCHF2分子具有的2种构象分别指定为CH2FCHF2-a,CH2FCHF2-b.结果表明：当HOOO进攻CH2FCHF2-a时有2条分支路径,其中HOOO进攻CH2F基团中H原子时发生的反应为最可几反应机制;当HOOO进攻CH2FCHF2-b时,HOOO抽取CHF2基团中H的通道的反应势垒比HOOO抽取CH2F基团中H的通道的势垒低,即生成物CH2 FCF2为此反应中的主要产物.
英文摘要：
In this paper,the reaction mechanism of CHzFCHFz with H OOO was studied using the density functional theory （DFT） at the BHandHLYP/6-31＋ G（d, p） and MPW1K/6-31＋ G（d, p） levels of theory.The geometries for the reactants, transition states and products were completely optimized.The transition states all were verified by the vibration analysis and the intrinsic reaction co- ordinate （IRC） calculations.In order to obtain more accurate energies, the energies of all of the stationary points were refined at a higher level CCSD/6-31 ＋ G （df, p）//MPW1 K/6-31 ＋ G（ d, p）. Two conformers were located as CH2 FCHF2 -a and CHzFCH Fz -b.The results of calculation show that the CHz F group of CHzFCHFz-a molecule is a highly reactive site.For the reaction of CHzFCHFz-b with HOOO,the H abstraction by HOOO from CHFz group is dominant with the smaller potential barrier.Consequently,it could be anticipated that CHzFCFz may be the main product in the reaction of HOOO with CHzFCHF2-b.
同期刊论文项目
同项目期刊论文
Kinetics of Heterogeneous Reaction of Ozone with Linoleic Acid and its Dependence on Temperature, Ph
Probing the Time Scale for Bulk Equilibration and Mass Transport of Water in Amorphous Inorganic Aer
Investigation of Selectivity over HDS Catalysts by in situ IR Spectra of Adsorbed CO and Molecular S
Confocal Raman Spectroscopy Studies on the Interactions between NH4+, NO3- and H2O in Supersaturated
Raman Spectral Investigations on the Phase Transition Behaviors of MgSO(4) center dot 7H(2)O Crystal
Measurement of the association constants through micro-Raman spectra of supersaturated lithium perch
First-principles study of dopants and defects in S-doped ZnO and its effect on photocatalytic activi
Measurements of the Equilibrium Size of Supersaturated Aqueous Sodium Chloride Droplets at Low Relat
Fabrication of superhydrophobic surfaces on zinc substrates and their application as effective corro
One-step controllable fabrication of superhydrophobic surfaces with special composite structure on z
coordinate space translation technique for simulation of electronic process in the ion-atom collisio
Drawing Out the Structural Information About the First Hydration Layer of the Isolated Cl - Anion Th
Adsorption and Desorption Kinetics of Water in Lysozyme Crystal Investigated by Confocal Raman Spect
Direct Comparison of the Hygroscopic Properties of Ammonium Sulfate and Sodium Chloride Aerosol at R
Observation of the Crystallization and Supersaturation of Mixed Component NaNO(3)-Na(2)SO(4) Droplet
Effect of Alumina Supports on the Formation of Active Phase of Selective Hydrodesulfurization Cataly
Investigation on the active phase of CoMo catalyst for selective HDS by low temperature in situ FT-I
Preliminary Assessment of Evaporating Supersaturated MgSO4 Droplet at Low Relative Humidity with Cav
Synthesis With Microwave-assisted Sol-gel Method and Photocatalytic Activity of Quantum-sized TiO2 U
Photocatalytic degradation in aqueous solution using quantum-sized ZnO particles supported on sepiol
Suppression of NaNO3 Crystal Nucleation by Glycerol: Micro-Raman Observation on the Efflorescence Pr
In-situ confocal Raman observation of structural changes of insulin crystals in sequential dehydrati
Intermolecular Vibration Coupling between Libration of Water and nu(2)-SOH for Clusters HSO4-(H2O)(n
Micro-Raman Observation on the HPO42- Association Structures in an Individual Dipotassium Hydrogen P
Geometries, stability and aromaticity of Al2P22(, [M(Al2P2)]((M=Li, Na, K, Cu) and N(Al2P2) (N=Be, M
Structures and aromaticity of the planar B2XY (X = N, P and Y = O, S, Se)
and Al2MN (M = C, Si, Ge a
期刊信息
位置：