Coupling Quantum Interpretative
Techniques: Another
Look at Chemical Mechanisms in Organic Reactions
Natacha Gillet
Robin Chaudret
Julia Contreras-Garcı́a
Weitao Yang
Bernard Silvi
Jean-Philip Piquemal
10.1021/ct300234g.s006
https://acs.figshare.com/articles/media/Coupling_Quantum_Interpretative_Techniques_Another_Look_at_Chemical_Mechanisms_in_Organic_Reactions/2469607
A 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 <b>regions
of strong and weak electron pairing</b>. 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.
2012-11-13 00:00:00
bond formation
Quantum Interpretative Techniques
future reaction steps
reaction mechanisms
Chemical Mechanisms
reaction path
topological catastrophe
reaction paths
ELF
Organic ReactionsA
VMD scripts
NCI
electron pairing
dynamics trajectory
Noncovalent interactions
synergetic use