scholarly journals Ab initio kinetics predictions for the role of pre-reaction complexes in hydrogen abstraction from 2-butanone by OH radicals

RSC Advances ◽  
2020 ◽  
Vol 10 (55) ◽  
pp. 33205-33212
Author(s):  
Yi Gao ◽  
Yang Zhao ◽  
Qingbao Guan ◽  
Fuke Wang
Keyword(s):  
Ab Initio ◽  
Weak Interactions ◽  
Hydrogen Abstraction ◽  
Oh Radicals ◽  
Schematic Diagram

Schematic diagram of the geometry and corresponding weak interactions in the complex between two reactant monomers.

Detailed kinetics of hydrogen abstraction from trans-decalin by OH radicals: the role of hindered internal rotation treatment

2020 ◽  
Vol 22 (44) ◽  
pp. 25740-25746
Author(s):  
Tam V.-T. Mai ◽  
Lam K. Huynh
Keyword(s):  
Master Equation ◽  
Hydrogen Abstraction ◽  
Kinetic Mechanism ◽  
Oh Radicals ◽  
Rate Model ◽  
Wide Range ◽  
Detailed Kinetics ◽  
Kinetics Of ◽  
Detailed Kinetic Mechanism

The detailed kinetic mechanism of the trans-decalin + OH reaction is firstly investigated for a wide range of conditions (T = 200–2000 K & P = 0.76–76000 Torr) using the M06-2X/aug-cc-pVTZ level and stochastic RRKM-based Master equation rate model.

Water bridges anchored by a C–H⋯O hydrogen bond: the role of weak interactions in molecular solvation

2016 ◽  
Vol 18 (40) ◽  
pp. 27745-27749 ◽  
Author(s):  
Aditi Bhattacherjee ◽  
Sanjay Wategaonkar
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Direct Evidence ◽  
Weak Interactions ◽  
Imidazole Ring ◽  
Water Bridges ◽  
Hydrogen Bonded

Hydrogen-bonded water bridges are re-directed from a polar NH bond to a weakly activated C(2)–H bond upon N-methylation. Infrared spectra, supported by ab initio calculations, provide direct evidence of the role of the C(2)–H donor in the solvation of the imidazole ring.

Ab initio dynamics of hydrogen abstraction from N2H4 by OH radicals: an RRKM-based master equation study

2019 ◽  
Vol 21 (42) ◽  
pp. 23733-23741 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Hieu T. Nguyen ◽  
Lam K. Huynh
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Hydrogen Abstraction ◽  
Kinetic Mechanism ◽  
Oh Radicals ◽  
Rate Model ◽  
Detailed Kinetic Mechanism ◽  
Wide Condition

The detailed kinetic mechanism of the N2H4 + OH reaction is comprehensively reported for a wide condition range of conditions (i.e., 200–3000 K & 1–7600 Torr) using the CCSD(T)/CBS//M06-2X/6-311++G(3df,2p) level and the RRKM-based master equation rate model.

Role of an ethyl radical and the problem of HF(v) bimodal vibrational distribution in the F(2P) + C2H6 → HF(v) + C2H5 reaction

2018 ◽  
Vol 20 (41) ◽  
pp. 26634-26642 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
M. Garcia-Chamorro
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Classical Trajectories ◽  
Hydrogen Abstraction Reaction

A theoretical study of the dynamics of the F(2P) + C2H6 hydrogen abstraction reaction was presented using quasi-classical trajectories propagated on an ab initio fitted global potential energy surface, PES-2018.

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