Dynamical interpretation of the low efficiency of gas-phase nucleophilic substitution reactions (S N2)

Quantum dynamical calculations of gas-phase S N2 reactions X − + CH 3F → CH 3X + F − (X = H, F, OH) are carried out within the collinear collision approximation. For potential energy surfaces with an intrinsic energy barrier lower than the reactant energy level, the low reaction efficiency is probab...

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Bibliographic Details
Published inChemical physics letters Vol. 129; no. 1; pp. 71 - 75
Main Authors Basilevsky, M.V., Ryaboy, V.M.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 15.08.1986
Elsevier Science
Subjects
Chemistry
Exact sciences and technology
Kinetics and mechanisms
Organic chemistry
Reactivity and mechanisms
Potential energy curve
Ion molecule reaction
Hydroxides
SN2 mechanism
Hydrides
Kinetics
Vibrationally excited state
Fluorides
Fluorocarbon
Gas phase
Nucleophilic substitution
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Summary:Quantum dynamical calculations of gas-phase S N2 reactions X − + CH 3F → CH 3X + F − (X = H, F, OH) are carried out within the collinear collision approximation. For potential energy surfaces with an intrinsic energy barrier lower than the reactant energy level, the low reaction efficiency is probably conditioned by almost total reflection in the direct proces due to the large reaction path curvature before the intrinsic barrier.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(86)80171-3