Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2)
- 22 November 2001
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 105 (50), 11327-11346
- https://doi.org/10.1021/jp012892a
Abstract
No abstract availableThis publication has 100 references indexed in Scilit:
- Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y- + CH3X → CH3Y + X- (X,Y = F,Cl,Br). Validation of Hybrid DFT MethodsThe Journal of Physical Chemistry A, 2001
- Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-: A Qualitative Rule To Predict Success or Failure of GGAsThe Journal of Physical Chemistry A, 2000
- Transition-state Ensemble in Enzyme Catalysis: Possibility, Reality, or Necessity?Journal of Theoretical Biology, 2000
- The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFTCanadian Journal of Chemistry, 1995
- The proton-transfer surface of CH3OHF−The Journal of Chemical Physics, 1994
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- Transition-state electronic structures in SN2 reactionsJournal of the American Chemical Society, 1989
- A full coupled-cluster singles and doubles model: The inclusion of disconnected triplesThe Journal of Chemical Physics, 1982
- Theoretical studies of SN2 transition states. 1. GeometriesJournal of the American Chemical Society, 1981
- Gas-phase reactions of anions with halogenated methanes at 297 ± 2 KCanadian Journal of Chemistry, 1976