Journal ArticleDOI
An ab initio study of model SN2 reactions with inclusion of electron correlation effects through second-order Moeller-Plesset perturbation calculations.
Zheng Shi,Russell J. Boyd +1 more
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A systematic analysis of electron correlation effects in model S N 2 reactions shows large differences between the structures optimized at the Hartree-Fock (HF) and second-order Moller-Plesset (MP2) levels as mentioned in this paper.Abstract:
A systematic analysis of electron correlation effects in model S N 2 reactions shows large differences between the structures optimized at the Hartree-Fock (HF) and second-order Moller-Plesset (MP2) levels, but the relative energies critical to an understanding of gas-phase S N 2 reactions are essentially unaffected by the effect of electron correlation on the optimized structuresread more
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Journal ArticleDOI
A SN2 Reaction That Avoids Its Deep Potential Energy Minimum
TL;DR: The finding that the majority of trajectories avoided this potential energy minimum and instead dissociated directly to products and may be applicable to other reactive systems where there is a hierarchy of time scales for intramolecular motions and thus inefficient IVR.
Journal ArticleDOI
Simulations of Gas-Phase Chemical Reactions: Applications to SN2 Nucleophilic Substitution.
TL;DR: The dynamical model of SN2 reactions that emerges from the computer studies, and its relation to statistical theories, is discussed here.
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Gas-Phase Non-Identity SN2 Reactions of Halide Anions with Methyl Halides: A High-Level Computational Study
TL;DR: In this paper, high-level ab initio molecular orbital calculations at the G2(+) level of theory have been carried out for the six non-identity nucleophilic substitution reactions, Y- + CH3X → YCH3 + X-, for Y, X = F, Cl, Br, and I.
Journal ArticleDOI
Gas phase nucleophilic substitution
Jon K. Laerdahl,Einar Uggerud +1 more
TL;DR: The literature on gas phase nucleophilic substitution reactions at aliphatic carbon has been reviewed in this article, focusing on journal articles published in the period 1990-2001, with an emphasis on journal article published in 1990-2002.
Journal ArticleDOI
The performance of B3-LYP density functional theory in describing SN2 reactions at saturated carbon
TL;DR: In this article, the performance of the B3-LYP variant of density functional theory when used in conjunction with the 6-31G(d) and 6-311 + G(3df, 2p) basis sets in describing the prototypical gas-phase SN2 reactions of Cl− + CH3Cl and CH3Br has been examined in detail.