Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3YSN2 Reactions by Combined Experiments and Simulations
J Xie, R Otto, J Mikosch, J Zhang… - Accounts of chemical …, 2014 - ACS Publications
Conspectus For the traditional model of gas-phase X–+ CH3Y SN2 reactions, C3v ion-
dipole pre-and postreaction complexes X–---CH3Y and XCH3---Y–, separated by a central …
dipole pre-and postreaction complexes X–---CH3Y and XCH3---Y–, separated by a central …
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 …
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 …
Single solvent molecules can affect the dynamics of substitution reactions
Solvents have a profound influence on chemical reactions in solution and have long been
used to control their outcome. Such effects are generally considered to be governed by …
used to control their outcome. Such effects are generally considered to be governed by …
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
The interface for VENUS and NWChem, and the resulting software package for direct
dynamics simulations are described. The coupling of the two codes is considered to be a …
dynamics simulations are described. The coupling of the two codes is considered to be a …
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 …
Velocity map imaging of ion–molecule reactions
R Wester - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
Velocity map imaging has been a highly successful method to study molecular and chemical
dynamics. In recent years, we have combined this method with ion–molecule reactive …
dynamics. In recent years, we have combined this method with ion–molecule reactive …
Mass spectrometry of aerosol particle analogues in molecular beam experiments
M Fárník, J Lengyel - Mass Spectrometry Reviews, 2018 - Wiley Online Library
Nanometer‐size particles such as ultrafine aerosol particles, ice nanoparticles, water
nanodroplets, etc, play an important, however, not yet fully understood role in the …
nanodroplets, etc, play an important, however, not yet fully understood role in the …