Effects of Anharmonicity, Recrossing, Tunneling, and Pressure on the H‑Abstractions from Dimethylamine by Triplets O and O<sub>2</sub>

Effects of Anharmonicity, Recrossing, Tunneling, and Pressure on the H‑Abstractions from Dimethylamine by Triplets O and O<sub>2</sub>

Rate constants of the H-abstraction reactions from dimethylamine (DMA) by triplets O and O<sub>2</sub> are theoretically determined with the canonical variational transition-state theory (CVT). By comparing the barrier heights and reaction energies obtained from different density-functio...

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Bibliographic Details
Main Author: Yanlei Shang (10921254) (author)
Other Authors: Hongbo Ning (4352359) (author), Jinchun Shi (6680534) (author), Yi Wu (197719) (author), Sheng-Nian Luo (1757977) (author)
Published: 2022
Subjects:
Biophysics
Biochemistry
Medicine
Biotechnology
Cancer
Infectious Diseases
Plant Biology
Biological Sciences not elsewhere classified
Mathematical Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
reported data within
reaction energies obtained
mess codes agree
mean unsigned deviation
canonical variational transition
0 kcal mol
)/ cbs ­(
functional theory methods
multistructural torsional anharmonicity
h ‑ abstractions
2 </ sub
cvt method combined
state theory
tzvp method
selected method
theoretically determined
reactant complex
rate constants
q ),
optimized geometries
mainly produced
large contribution
direct abstraction
different density
cvt ).
curvature tunnelling
calculated using
barrier heights
abstraction reactions
abstraction channel
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