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 …
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 and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces
I Szabó, G Czakó - The Journal of Physical Chemistry A, 2017 - ACS Publications
We describe a novel theoretical approach to the bimolecular nucleophilic substitution (SN2)
reactions that is based on analytical potential energy surfaces (PESs) obtained by fitting a …
reactions that is based on analytical potential energy surfaces (PESs) obtained by fitting a …
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 …
Vibrational mode-specificity in the dynamics of the OH−+ CH3I multi-channel reaction
We report a comprehensive characterization of the vibrational mode-specific dynamics of the
OH−+ CH 3 I reaction. Quasi-classical trajectory simulations are performed at four different …
OH−+ CH 3 I reaction. Quasi-classical trajectory simulations are performed at four different …
High-Level Systematic Ab Initio Comparison of Carbon- and Silicon-Centered SN2 Reactions
AÁ Dékány, GZ Kovács, G Czakó - The Journal of Physical …, 2021 - ACS Publications
We characterize the stationary points along the Walden inversion, front-side attack, and
double-inversion pathways of the X–+ CH3Y and X–+ SiH3Y [X, Y= F, Cl, Br, I] SN2 …
double-inversion pathways of the X–+ CH3Y and X–+ SiH3Y [X, Y= F, Cl, Br, I] SN2 …
On the development of a gold-standard potential energy surface for the OH−+ CH 3 I reaction
We report a story where CCSD (T) breaks down at certain geometries of the potential energy
surface (PES) of the OH−+ CH3I reaction. To solve this problem, we combine CCSD-F12b …
surface (PES) of the OH−+ CH3I reaction. To solve this problem, we combine CCSD-F12b …
Quasi-classical trajectory study of the OH−+ CH 3 I reaction: theory meets experiment
Regarding OH−+ CH3I, several studies have focused on the dynamics of the reaction. Here,
high-level quasi-classical trajectory simulations are carried out at four different collision …
high-level quasi-classical trajectory simulations are carried out at four different collision …
Double-Inversion Mechanisms of the X– + CH3Y [X,Y = F, Cl, Br, I] SN2 Reactions
I Szabó, G Czakó - The Journal of Physical Chemistry A, 2015 - ACS Publications
The double-inversion and front-side attack transition states as well as the proton-abstraction
channels of the X–+ CH3Y [X, Y= F, Cl, Br, I] reactions are characterized by the explicitly …
channels of the X–+ CH3Y [X, Y= F, Cl, Br, I] reactions are characterized by the explicitly …
Phosphorus-centered ion–molecule reactions: benchmark ab initio characterization of the potential energy surfaces of the X−+ PH 2 Y [X, Y= F, Cl, Br, I] systems
In the present work we determine the benchmark relative energies and geometries of all the
relevant stationary points of the X−+ PH2Y [X, Y= F, Cl, Br, I] identity and non-identity …
relevant stationary points of the X−+ PH2Y [X, Y= F, Cl, Br, I] identity and non-identity …