Journal ArticleDOI
Complete multidimensional analytic potential energy surface for chloride + chloroform SN2 nucleophilic substitution
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This article is published in The Journal of Physical Chemistry.The article was published on 1990-04-05. It has received 101 citations till now. The article focuses on the topics: Nucleophilic substitution & SN2 reaction.read more
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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.
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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.
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Ab initio classical trajectory study of H2CO+H2 + CO dissociation
TL;DR: In this article, the classical equations of motion were integrated on the local fifth-order polynomial surfaces fitted to the energies, gradients and hessians computed at the beginning and end points of each step along the trajectory.
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Activation to the transition state : reactant and solvent energy flow for a model sn2 reaction in water
TL;DR: It is found that the change in internal energy of the reactants during the barrier-climbing process involves three distinct epochs: (i) vibrational activation of the methyl chloride in the initial Cl − CH 3 Cl ion-dipole complex, (ii) gradual increase in kinetic and potential energies of the reactions, and (iii) fast dumping of reactant kinetic energy into reactant potential energy.
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Classical trajectory simulations of post-transition state dynamics
TL;DR: In this paper, a review of chemical dynamics simulations of post-transition state dynamics is presented, where the potential energy and gradient are obtained directly from an electronic structure theory, and the chemical reaction attributes and chemical systems presented are product energy partitioning for Cl− ··· CH3Br → ClCH3 + Br− and C2H5F → C 2H4 + HF dissociation.