Quantitative dynamics of paradigmatic SN2 reaction OH−+ CH3F on accurate full-dimensional potential energy surface
J Qin, Y Liu, J Li - The Journal of Chemical Physics, 2022 - pubs.aip.org
The bimolecular reaction between OH− and CH 3 F is not just a prototypical SN 2 process,
but it has three other product channels. Here, we develop an accurate full-dimensional …
but it has three other product channels. Here, we develop an accurate full-dimensional …
Local and linear chemical reactivity response functions at finite temperature in density functional theory
We explore the local and nonlocal response functions of the grand canonical potential
density functional at nonzero temperature. In analogy to the zero-temperature treatment …
density functional at nonzero temperature. In analogy to the zero-temperature treatment …
An interacting quantum atom study of model SN2 reactions (X–···CH3X, X = F, Cl, Br, and I)
The quantum chemical topology method has been used to analyze the energetic profiles in
the X–+ CH3X→ XCH3+ X–SN2 reactions, with X= F, Cl, Br, and I. The evolution of the …
the X–+ CH3X→ XCH3+ X–SN2 reactions, with X= F, Cl, Br, and I. The evolution of the …
Energetic descriptors of steric hindrance in real space: an improved IQA picture
Steric hindrance (SH) plays a central role in the modern chemical narrative, lying at the core
of chemical intuition. As it however happens with many successful chemical concepts, SH …
of chemical intuition. As it however happens with many successful chemical concepts, SH …
Does steric hindrance actually govern the competition between bimolecular substitution and elimination reactions?
Bimolecular nucleophilic substitution (SN2) and elimination (E2) reactions are prototypical
examples of competing reaction mechanisms, with fundamental implications in modern …
examples of competing reaction mechanisms, with fundamental implications in modern …
Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
Despite the usefulness of curly arrows in chemistry, their relationship with real electron
density flows is still imprecise, and even their direct connection to quantum chemistry is still …
density flows is still imprecise, and even their direct connection to quantum chemistry is still …
ElectroPredictor: An Application to Predict Mayr's Electrophilicity E through Implementation of an Ensemble Model Based on Machine Learning Algorithms
Electrophilicity (E) is one of the most important parameters to understand the reactivity of an
organic molecule. Although the theoretical electrophilicity index (ω) has been associated …
organic molecule. Although the theoretical electrophilicity index (ω) has been associated …
Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions
R Inostroza-Rivera, M Yahia-Ouahmed… - Physical Chemistry …, 2015 - pubs.rsc.org
In this study, we present an atomic decomposition, in principle exact, at any point on a given
reaction path, of the molecular energy, reaction force and reaction flux, which is based on …
reaction path, of the molecular energy, reaction force and reaction flux, which is based on …
How Does Electronic Activity Drive Chemical Reactions? Insights from the Reaction Electronic Flux for the Conversion of Dopamine into Norepinephrine
Hydrogen atom transfer (HAT) is a crucial step in the physiological conversion of dopamine
into norepinephrine catalyzed by dopamine β-monooxygenase. The way the reaction takes …
into norepinephrine catalyzed by dopamine β-monooxygenase. The way the reaction takes …
The mechanism of chemisorption of hydrogen atom on graphene: Insights from the reaction force and reaction electronic flux
D Cortes-Arriagada, S Gutierrez-Oliva… - The Journal of …, 2014 - pubs.aip.org
At the PBE-D3/cc-pVDZ level of theory, the hydrogen chemisorption on graphene was
analyzed using the reaction force and reaction electronic flux (REF) theories in combination …
analyzed using the reaction force and reaction electronic flux (REF) theories in combination …