Mixed Quantum-Classical Reaction Path Dynamics of HCl Elimination from Chloroethane
Author:
Affiliation:
1. Department of Chemistry and Molecular Biology, North Dakota State University, Fargo, North Dakota 58108
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp9072679
Reference27 articles.
1. Ab initio, DFT and transition state theory calculations on 1,2-HF, HCI and CIF elimination reactions from CH2F–CH2Cl
2. Unimolecular Rate Constants for HX or DX Elimination (X = F, Cl) from Chemically Activated CF3CH2CH2Cl, C2H5CH2Cl, and C2D5CH2Cl: Threshold Energies for HF and HCl Elimination
3. A laser flash photolysis, time-resolved Fourier transform infrared emission study of the reaction monochlorine + ethyl .fwdarw. hydrogen chloride(v) + ethene
4. Infrared chemiluminescence studies of the reactions of H atoms with CCl3, CF2Cl, and CH2CH2Cl radicals at 300 and 475 K: recombination–elimination vs. abstraction mechanisms
5. Recombination versus Disproportionation Reactions of Hydrogen Atoms with ClCF2CHF, ClC2F4, BrC2H4, BrC2F4, and BrCF2CFBr Radicals and Unimolecular Reactions of the Haloethane Molecules from Recombination
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1. Quantum-Mechanical Modeling of the Concerted Ring Cleavage Reactions;Russian Journal of Physical Chemistry A;2020-05
2. Unimolecular HBr and HF Elimination Reactions of Vibrationally Excited C2H5CH2Br and C2D5CHFBr: Identification of the 1,1-HBr Elimination Reaction from C2D5CHFBr and Search for the C2D5(F)C:HBr Adduct;The Journal of Physical Chemistry A;2019-09-12
3. Reactivity of Alkyl Halides in Concerted Molecular Decomposition Reactions (Review);Petroleum Chemistry;2018-03
4. The Unimolecular Reactions of CF3CHF2 Studied by Chemical Activation: Assignment of Rate Constants and Threshold Energies to the 1,2-H Atom Transfer, 1,1-HF and 1,2-HF Elimination Reactions, and the Dependence of Threshold Energies on the Number of F-Atom Substituents in the Fluoroethane Molecules;The Journal of Physical Chemistry A;2017-11-09
5. Topological analysis of transition states of the concerted molecular decomposition of haloalkanes and alcohols with HHal and HOH elimination;Russian Chemical Bulletin;2016-10
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