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 …
Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
B Fu, X Shan, DH Zhang, DC Clary - Chemical Society Reviews, 2017 - pubs.rsc.org
This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …
molecules in the gas phase published in the last ten years. These calculations are useful …
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 …
Uncovering an oxide ion substitution for the OH−+ CH 3 F reaction
Theoretical investigations on chemical reactions allow us to understand the dynamics of the
possible pathways and identify new unexpected routes. Here, we develop a global …
possible pathways and identify new unexpected routes. Here, we develop a global …
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 …
Unconventional SN2 retention pathways induced by complex formation: High-level dynamics investigation of the NH2−+ CH3I polyatomic reaction
Investigations on the dynamics of chemical reactions have been a hot topic for experimental
and theoretical studies over the last few decades. Here, we carry out the first high-level …
and theoretical studies over the last few decades. Here, we carry out the first high-level …
Rethinking the X−+ CH 3 Y [X= OH, SH, CN, NH 2, PH 2; Y= F, Cl, Br, I] SN 2 reactions
Moving beyond the textbook mechanisms of bimolecular nucleophilic substitution (SN2)
reactions, we characterize several novel stationary points and pathways for the reactions of …
reactions, we characterize several novel stationary points and pathways for the reactions of …
First-Principles reaction dynamics beyond six-atom systems
Moving beyond the six-atomic benchmark systems, we discuss the new age and future of
first-principles reaction dynamics, which investigates complex, multichannel chemical …
first-principles reaction dynamics, which investigates complex, multichannel chemical …