Substitution and Elimination Reaction of F- with C2H5Cl: An ab Initio Molecular Dynamics Study
- 14 March 2003
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 107 (14) , 2540-2547
- https://doi.org/10.1021/jp027194k
Abstract
No abstract availableThis publication has 45 references indexed in Scilit:
- 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
- Simulating complex systems without adjustable parametersComputing in Science & Engineering, 2000
- Evidence for the Breakdown of Simple Classical Pictures of Organic Molecule-Based Ferrimagnetics: Low-Temperature Crystal Structure and Single-Crystal ESR Studies of an Organic Heterospin SystemThe Journal of Physical Chemistry B, 1999
- Gas-Phase Base-Induced 1,4-Eliminations: Occurrence of Single-, Double-, and Triple-Well E1cb MechanismsJournal of the American Chemical Society, 1995
- Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (OPhysical Review B, 1993
- Nosé–Hoover chains: The canonical ensemble via continuous dynamicsThe Journal of Chemical Physics, 1992
- A graphics program for the analysis and display of molecular dynamics trajectoriesJournal of Molecular Graphics, 1992
- Comparative study of E2 and SN2 reactions between ethyl halide and halide ionJournal of the American Chemical Society, 1988
- Efficacious Form for Model PseudopotentialsPhysical Review Letters, 1982
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934