Journal ArticleDOI
Dynamical stereochemistry of elementary reactions in solution
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In this paper, the role of the torque due to the reactant-reactant potential and that due to solvent- reactant interactions in four A+BC→AB+C reactions in the gas phase and in solution is investigated by molecular dynamics simulations.Abstract:
Orientational steric effects in four A+BC→AB+C reactions in the gas phase and in solution are studied by molecular dynamics simulations. We investigate the role of the torque due to the reactant-reactant potential and that due to solvent-reactant interactions. The time scales for the development of the rotational energy and of the orientation needed for reaction are computed, the latter in terms of a BC angular correlation functionread more
Citations
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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.
Journal ArticleDOI
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.
Journal ArticleDOI
Molecular dynamics of a modelSN1 reaction in water
Journal ArticleDOI
Dynamical stereochemistry of bimolecular reactions
TL;DR: In this paper, the results of more rigorous potential energy surface and scattering calculations are discussed for the reaction of chlorine atoms with methane, and the level of detail that can be achieved in understanding reaction dynamics and dynamical stereochemistry is illustrated.
Journal ArticleDOI
Trajectory studies of SN2 nucleophilic substitution. III. Dynamical stereochemistry and energy transfer pathways for the Cl−+CH3Cl association and direct substitution reactions
William L. Hase,Young June Cho +1 more
TL;DR: In this paper, a T→R energy transfer process was used to determine differences in the microscopic dynamics for two fundamental processes for the Cla−+CH3Clb→ClaCH3+Clb− reactive system: Cla−−−CH3-Clb complex formation and directly attaining the [Cla−-CH3−Clb]− central barrier without first forming the complex.