E2 and SN2 Reactions of X- + CH3CH2X (X = F, Cl); an ab Initio and OFT Benchmark Study (vol 4, pg 929, 2008)

被引:3
|
作者
Bento, A. Patricia
Sola, Miquel
Bickelhaupt, F. Matthias
机构
关键词
D O I
10.1021/ct100103m
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:1445 / 1445
页数:1
相关论文
共 50 条
  • [1] E2 and SN2 reactions of X- + CH3CH2X (X = F, Cl);: an ab initio and DFT benchmark study
    Bento, A. Patricia
    Sola, Miquel
    Bickelhaupt, F. Matthias
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (06) : 929 - 940
  • [2] Nucleophile Effects on the E2/SN2 Competition for the X-+CH3CH2Cl Reactions: A Theoretical Study
    Zhao, Siwei
    Fu, Gang
    Zhen, Wenqing
    Wang, Hongyi
    Liu, Meiling
    Yang, Li
    Zhang, Jiaxu
    JOURNAL OF PHYSICAL CHEMISTRY A, 2023, 127 (15): : 3381 - 3389
  • [3] Ab initio molecular dynamics study of the E2 and Sn2 reaction between X-+CH3CH2Y.
    Ensing, B
    Gervasio, FL
    Laio, A
    Parrinello, M
    Klein, ML
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U303 - U303
  • [4] An interacting quantum atom study of model SN2 reactions (X-•••CH3X, X=F, Cl, Br, and I)
    Alkorta, Ibon
    Thacker, Joseph C. R.
    Popelier, Paul L. A.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2018, 39 (10) : 546 - 556
  • [5] Investigating the competing E2 and SN2 mechanisms for the microsolvated HO- (H2O)n=0-4 + CH3CH2X (X = Cl, Br, I) reactions
    Wu, Xiangyu
    Zhang, Shaowen
    Xie, Jing
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (21) : 12993 - 13005
  • [6] Ab initio rate constants for unimolecular reactions:: Eliminations of HX from CH3CH2X and DX from CD3CD2X (X = Cl, Br)
    McGrath, MP
    Rowland, FS
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (35): : 8191 - 8200
  • [7] Benchmark ab initio energy profiles for the gas-phase SN2 reactions Y-+CH3X→CH3Y+X- (X,Y = F,Cl,Br).: Validation of hybrid DFT methods
    Parthiban, S
    de Oliveira, G
    Martin, JML
    JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (05): : 895 - 904
  • [8] Definitive ab initio studies of model SN2 reactions CH3X+F- (X = F, Cl, CN, OH, SH, NH2, PH2)
    Gonzales, JM
    Pak, C
    Cox, RS
    Allen, WD
    Schaefer, HF
    Császár, AG
    Tarczay, G
    CHEMISTRY-A EUROPEAN JOURNAL, 2003, 9 (10) : 2173 - 2192
  • [9] Exploring the Reactivity Trends in the E2 and SN2 Reactions of X- + CH3CH2Cl (X = F, Cl, Br, HO, HS, HSe, NH2 PH2, AsH2, CH3, SiH3, and GeH3)
    Wu, Xiao-Peng
    Sun, Xiao-Ming
    Wei, Xi-Guang
    Ren, Yi
    Wong, Ning-Bew
    Li, Wai-Kee
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (06) : 1597 - 1606
  • [10] Double-Inversion Mechanisms of the X- + CH3Y [X,Y = F, Cl, Br, I] SN2 Reactions
    Szabo, Istvan
    Czako, Gabor
    JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (12): : 3134 - 3140