期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

CHF2Br与激发态氧原子O（^1D）的反应机理研究 被引量：2

Study on the Reaction Mechanism of CHF2Br with Excited Oxygen（^1D）
下载PDF
导出
摘要 利用密度泛函理论(DFT)研究了CHF2Br与O(1D)的反应机理.首先在B3LYP/6-311+G(d)水平上优化了各驻点的几何结构,并通过频率分析加以确认;然后利用内稟反应坐标理论,以相同的方法计算了反应的最小能量途径,进而确认了过渡态所连接的反应物和产物;最后在B3LYP/aug-cc-pvtz水平上对所有驻点的能量进行了校正. The reaction mechanism of CHF2 Br with O（1D） is studied by using density functional theory. All the stationary points are calculated at B3LYP/6-311 ＋G（d） level and verified by conducting frequency analysis. Harmonic vibrational frequencies are also calculated at the same level to verify the transition states. Moreover, the energies at all the stationary points are cor- rected at B3LYP/aug-cc-pvtz level.
作者 王丽 赵媛 田利敏
机构地区 河南大学化学化工学院
出处 《化学研究》 CAS 2010年第2期46-48,57,共4页 Chemical Research
关键词 密度泛函理论 CHF2Br O(1D) 反应机理 density functional theory CHF2Br O（1D） reaction mechanism
分类号 O641 [理学—物理化学]
  • 相关文献

参考文献8

  • 1Atkinson R. Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds under atmospheric conditions [J].Chem Rev, 1986, 86 : 69--201.
  • 2Paddison S J, Tschuikow-Roux E, Structures, vibrational frequencies, thermodynamic properties, and bond dissociation energies of the bromomethanes and bromomethyl radicals: an Ab initio study [J]. J Phys Chem A, 1998, 102:6191--6199.
  • 3Bilde M, Wallington T J, Ferronato C, et al. Atmospheric chemistry of CHzBrCI, CHBrCl2, CHBr2Cl, CF3CHBrCl, and CBr2C12[J]. JPhysChemA, 1998, 102: 1976--1986.
  • 4Cronkhite J M, Wine P H. Branching ratios for BrO production from reactions of O(1D) with HBr, CF3Br, CH3Br, CF2 CIBr, and CF2HBr[J].IntJ Chem Kinet, 1998, 30: 555--563.
  • 5Lee C, Yang W, Parr R G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density [J]. PhysRev B, 1988, 37: 785--789.
  • 6Becke A D. Density-functional thermochemistry. III The role of exact exchange [J].J Chem Phys, 1993, 98:5648-- 5652.
  • 7Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 03; Gaussian, Inc, Wallingford CT, 2004.
  • 8Chase Jr M W. NIST-JANAF themochemical tables(Fourth Edition) [M]. U S A Phys Chem Ref Data Monograph 9, 1998.

同被引文献36

  • 1李俊峰,吴文鹏,王连宾,张敬来.线型碳链HC2nB（n=1～10）的电子光谱的理论研究[J].河南大学学报（自然科学版）,2006,36(4):41-46. 被引量：1
  • 2Kaiser E W. Relative rate constants for reactions of HFC 152a, 143, 143a, 134a, and HCFC 124 with F or C1 atoms and for CF2CH3, CF2HCH2, andCF2CFH radicals with F2, Cl2, and O2[J]. IntJ Chem Kinet, 1993, 25: 667-680.
  • 3Taketani F, Nakayama T, Takahashi K, et al. Atmospheric chemistry of CH3CHF2 (HFC-152a): kinetics, mechanisms, and products of Cl atom and OH radical initiated oxidation in presence and absence of NOx [J]. J Phys Chem A, 2005, 109: 9061-9069.
  • 4Hsu K -J, DeMore W B. Rate constants and temperature dependences for the reactions of hydroxyl radical with several halogenated methanes, ethanes, and propanes by relative rate measurements [J], J Phys Chem, 1995, 99: 1235-1244.
  • 5Wallington T J, Hurley M D, Shi J, et al. A kinetic study of the reaction of fluorine atoms with CH3F, CH3Cl, CH3Br, CF2H2, CO, CF3H, CF3CHCl2, CF3CH2F, CHF2CHF2, CF2ClCH3, CHF2CH3, and CF3CF2H at (295±2) K [J]. Int J Chem Kinet, 1993, 25: 651-665.
  • 6Truhlar D G. Heidrich in: D (Ed.), the reaction path in chemistry: current approaches and perspectives [M]. Kluwer, Dordreeht, The Netherlands, 1995: 229.
  • 7Truhlar D G, Garrent B C, Klippenstein S J. Current status of transition-state theory [J]. J Phys Chem, 1996,100:12771 -12779.
  • 8Hu W P, Truhlar D G. Factors affecting competitive ion-molecule reations C10 +C2H5Cl and C2D5Cl via E2 and S(N)2 channels [J]. J Am Chem Soc, 1996, 118: 860-869.
  • 9Gaussian 03, Revision A 1, Frisch M J, et at. Guassian, Inc. , Pittsburgh, PA, 2003.
  • 10Curtiss L A, Redfern P C, Raghavachari K, et al. Gaussian-3 theory using reduced moller-plesset orders [J]. J Chem Phys, 1999, 110: 4703-4709.

引证文献2

化学研究
2010年 第2期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部