Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane.
Molecules
; 23(10)2018 Sep 29.
Article
em En
| MEDLINE
| ID: mdl-30274243
ABSTRACT
Ionâ»molecule reaction between atomic oxygen anion (O-) and methane (CH4) has been systematically investigated employing the on-the-fly ab initio molecular dynamics simulations. Besides the major H-abstraction process as the exothermic reaction studied widely, an endothermic pathway to produce OCH3- and H is also observed in this study. Three typical O- attack modes with reference to the pyramid structure of CH4 fixed in space have been considered. It was found that the internal motions of the radical products are significantly dependent on the O- attack modes. As for the reaction between O- and the thermally vibrating CH4, the major pathway to produce OH- and CH3 is preferred by the direct H-abstraction and the minor pathway to produce H and OCH3- is the roaming reaction via the transient negative ion [HO-CH3]-.
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Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Oxigênio
/
Simulação de Dinâmica Molecular
/
Metano
Idioma:
En
Revista:
Molecules
Assunto da revista:
BIOLOGIA
Ano de publicação:
2018
Tipo de documento:
Article
País de afiliação:
China