Benchmark Calculations of Reaction Energies, Barrier Heights, and Transition-State Geometries for Hydrogen Abstraction from Methanol by a Hydrogen Atom

2005 ◽  
Vol 109 (5) ◽  
pp. 773-778 ◽  
Author(s):  
Jingzhi Pu ◽  
Donald G. Truhlar
Keyword(s):  
Hydrogen Atom ◽  
Transition State ◽  
Hydrogen Abstraction ◽  
Barrier Heights ◽  
Reaction Energies

A study of hydrogen abstraction reactions by halogen atoms with HFCO and HClCO: determination of transition state structures, barrier heights, and vibrational frequencies

1993 ◽  
Vol 71 (1) ◽  
pp. 135-140 ◽  
Author(s):  
J. S. Francisco ◽  
N. Mina-Camilde
Keyword(s):  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chlorine Atom ◽  
Fluorine Atom ◽  
Hydrogen Abstraction ◽  
Barrier Heights ◽  
Optimized Geometries ◽  
Good Agreement

Theoretical barriers and reaction energetics were determined using ab initio calculations at the PMP4/6-311 + +G** level with UMP2/6-311G** optimized geometries for hydrogen abstraction reactions of HFCO and HClCO by fluorine and chlorine atoms. The largest barriers are predicted for fluorine and chlorine atom abstractions of hydrogen from HFCO. Fluorine and chlorine atom abstractions of hydrogen from HClCO are predicted to be barrierless. The predicted barrier for fluorine atom abstraction of hydrogen from HFCO is calculated to be 1.3 kcal mol−1 and is in good agreement with the experimental value of 1.8 ± 0.4 kcal mol−1.

Differences in the torsional anharmonicity between reactant and transition state: the case of 3-butenal + H abstraction reactions

2021 ◽  
Author(s):  
Maiara Oliveira Passos ◽  
Igor Araujo Lins ◽  
Mateus Fernandes Venâncio ◽  
Tiago Vinicius Alves
Keyword(s):  
Hydrogen Atom ◽  
Transition State ◽  
Hydrogen Abstraction ◽  
Rate Coefficients ◽  
Variational Theory ◽  
Small Curvature

Thermal rate coefficients for the hydrogen abstraction reactions of 3-butenal by hydrogen atom were obtained applying the multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT). Torsional anharmonicity due to the...

Reaction kinetics of hydrogen atom abstraction from isopentanol by the H atom and HO2˙ radical

2018 ◽  
Vol 20 (16) ◽  
pp. 10895-10905
Author(s):  
Prajakta Rajaram Parab ◽  
K. Alexander Heufer ◽  
Ravi Xavier Fernandes
Keyword(s):  
Hydrogen Atom ◽  
Transition State ◽  
Reaction Kinetics ◽  
Hydrogen Atom Abstraction ◽  
Abstraction Reaction ◽  
Kinetics Of ◽  
Ho2 Radical

The formation of the transition state for the H-abstraction reaction from isopentanol by the HO2˙ radical.

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