The oxygen-rich carboxide series: COn (n = 3, 4, 5, 6, 7, or 8).
J Phys Chem A
; 109(16): 3722-7, 2005 Apr 28.
Article
en En
| MEDLINE
| ID: mdl-16839040
ABSTRACT
The lowest-energy isomers of the high-order carboxide series, COn (n = 3-8), have been elucidated via ab initio quantum chemical calculations. The structures of the lowest order of these (3 and 4) are in close agreement with previous calculations and with experimental data. The structures of the higher-order species are elucidated and correlated to the previous structures, showing similarities in structure and reactivity pathways. The reaction energies of the formation of all products are shown to be related. Exothermic pathways of formation often involve a C2v form of CO2, which was shown to be metastable. The newly identified species could be intermediates in atmospheric reactions. The calculated vibrational frequencies and IR intensities may be used to identify these metastable species.
Buscar en Google
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2005
Tipo del documento:
Article
País de afiliación:
Estados Unidos