Computational kinetics by variational transition-state theory with semiclassical multidimensional tunneling: Direct dynamics rate constants for the abstraction of H from …
Rate constants and the product branching ratio for hydrogen abstraction from CH3OH by O
(3P) were computed with multistructural variational transition-state theory including …
(3P) were computed with multistructural variational transition-state theory including …
O (3P) + CH3SH reactions: Structures, energetics, and kinetics
DVV Cardoso, LF de Araújo Ferrão… - … Journal of Quantum …, 2012 - Wiley Online Library
The structures, barrier heights, reaction enthalpies, and thermal rate constants of four
reaction paths involving hydrogen abstraction and addition processes between O and …
reaction paths involving hydrogen abstraction and addition processes between O and …
Product branching fractions for the reaction of O (3P) atoms with methanol and ethanol
SA Carr, MA Blitz, PW Seakins - Chemical Physics Letters, 2011 - Elsevier
Abstraction rate coefficients and branching ratios are reported for the reactions of oxygen
atoms with methanol at 775K and ethanol (650–860K) using laser flash photolysis to …
atoms with methanol at 775K and ethanol (650–860K) using laser flash photolysis to …
Thermochemical and Kinetics of the CH3OH + (4S)N Reactional System
RM Ferreira, O Roberto-Neto… - The Journal of …, 2018 - ACS Publications
The reaction of methanol (CH3OH) with atomic nitrogen was studied considering three
elementary reactions, the hydrogen abstractions from the hydroxyl or methyl groups (R1 and …
elementary reactions, the hydrogen abstractions from the hydroxyl or methyl groups (R1 and …
A DFT study of the enantioselective reduction of oxime ethers promoted by chiral spiroborate esters
Z Qu, X Chen, D Wei, D Ke, L Qu, J Yuan… - … Journal of Quantum …, 2012 - Wiley Online Library
Mechanisms of borane reduction of the (E)‐acetophenone O‐methyl oxime catalyzed by the
easily prepared and stable spiroborate ester 1, derived from diphenylvalinol has been …
easily prepared and stable spiroborate ester 1, derived from diphenylvalinol has been …
Modeling Combustions: The ab initio Treatment of the O (P)+ CH OH Reaction
L Pacifici, F Talotta, N Balucani… - … Science and Its …, 2016 - Springer
In this work we tackle the problem of dealing in an ab initio fashion with the description of the
O (^ 3P)+ CH_3OH → OH+ CH_2OH reaction that is one of the most important elementary …
O (^ 3P)+ CH_3OH → OH+ CH_2OH reaction that is one of the most important elementary …