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Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions
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posted on 2012-11-13, 00:00 authored by Natacha Gillet, Robin Chaudret, Julia Contreras-Garcı́a, Weitao Yang, Bernard Silvi, Jean-Philip PiquemalA cross ELF/NCI analysis is tested over prototypical
organic reactions.
The synergetic use of ELF and NCI enables the understanding of reaction
mechanisms since each method can respectively identify regions
of strong and weak electron pairing. Chemically intuitive results
are recovered and enriched by the identification of new features.
Noncovalent interactions are found to foresee the evolution of the
reaction from the initial steps. Within NCI, no topological catastrophe
is observed as changes are continuous to such an extent that future
reaction steps can be predicted from the evolution of the initial
NCI critical points. Indeed, strong convergences through the reaction
paths between ELF and NCI critical points enable identification of
key interactions at the origin of the bond formation. VMD scripts
enabling the automatic generation of movies depicting the cross NCI/ELF
analysis along a reaction path (or following a Born–Oppenheimer
molecular dynamics trajectory) are provided as Supporting Information.
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