Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
The reaction potential energy surface (PES), and thus the mechanism of bimolecular
nucleophilic substitution (SN2), depends profoundly on the nature of the nucleophile and …
nucleophilic substitution (SN2), depends profoundly on the nature of the nucleophile and …
Perspective: chemical dynamics simulations of non-statistical reaction dynamics
X Ma, WL Hase - … Transactions of the Royal Society A …, 2017 - royalsocietypublishing.org
Non-statistical chemical dynamics are exemplified by disagreements with the transition state
(TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic …
(TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic …
Harnessing the high interfacial electric fields on water microdroplets to accelerate Menshutkin reactions
Even though it is still an emerging field, the application of a high external electric field (EEF)
as a green and efficient catalyst in synthetic chemistry has recently received significant …
as a green and efficient catalyst in synthetic chemistry has recently received significant …
Rethinking the SN2 reaction
J Xie, WL Hase - Science, 2016 - science.org
The SN2 nucleophilic substitution reaction, X−+ RY→ XR+ Y−, is a paradigm reaction in
organic chemistry. The modern understanding of the SN2 reaction mechanism is based on …
organic chemistry. The modern understanding of the SN2 reaction mechanism is based on …
Direct chemical dynamics simulations
S Pratihar, X Ma, Z Homayoon… - Journal of the …, 2017 - ACS Publications
In a direct dynamics simulation, the technologies of chemical dynamics and electronic
structure theory are coupled so that the potential energy, gradient, and Hessian required …
structure theory are coupled so that the potential energy, gradient, and Hessian required …
Dynamical Effects of SN2 Reactivity Suppression by Microsolvation: Dynamics Simulations of the F–(H2O) + CH3I Reaction on a 21-Dimensional Potential Energy …
A comparison of atomistic dynamics between microsolvated and unsolvated reactions can
expose the precise role of solvent molecules and thus provide deep insight into how …
expose the precise role of solvent molecules and thus provide deep insight into how …
Ion–molecule reaction dynamics
J Meyer, R Wester - Annual Review of Physical Chemistry, 2017 - annualreviews.org
We review the recent advances in the investigation of the dynamics of ion–molecule
reactions. During the past decade, the combination of single-collision experiments in …
reactions. During the past decade, the combination of single-collision experiments in …
Imaging the dynamics of ion–molecule reactions
E Carrascosa, J Meyer, R Wester - Chemical Society Reviews, 2017 - pubs.rsc.org
A range of ion–molecule reactions have been studied in the last years using the crossed-
beam ion imaging technique, from charge transfer and proton transfer to nucleophilic …
beam ion imaging technique, from charge transfer and proton transfer to nucleophilic …
Investigating the competing E2 and SN 2 mechanisms for the microsolvated HO−(H 2 O) n= 0–4+ CH 3 CH 2 X (X= Cl, Br, I) reactions
X Wu, S Zhang, J Xie - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
We characterized the anti-E2, syn-E2, inv-SN2, and ret-SN2 reaction channels for the
reaction of microsolvated HO−(H2O) n anions with CH3CH2X (X= Cl, Br, I), using the CCSD …
reaction of microsolvated HO−(H2O) n anions with CH3CH2X (X= Cl, Br, I), using the CCSD …
Dynamics of nucleophilic substitution on ambident nucleophiles CN− and iodomethane: insights into the competition mechanism with neutral isomeric products
X Liu, S Tian, B Pang, H Li, Y Wu - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
Bimolecular nucleophilic substitution (SN2) plays a vital role in organic synthesis. Compared
with nucleophiles with one reactive center, ambident nucleophiles can form isomer products …
with nucleophiles with one reactive center, ambident nucleophiles can form isomer products …