Theoretical study of the 1,3-hydrogen shift of triazene in water.
J Phys Chem B
; 109(48): 23024-30, 2005 Dec 08.
Article
en En
| MEDLINE
| ID: mdl-16854000
The 1,3-hydrogen shift of triazene in aqueous solution was studied with a combination of QM/MM methods. First, the different species involved were characterized and the activation free-energies calculated with ASEP/MD, a method that makes use of the mean field approximation. Then the reaction dynamics was simulated with a QM/MM/MD method. A very strong influence of the solvent was observed, both specific, with the participation of a water molecule, and from the rest of the solvent. The effect of solvation on the geometry and electron distribution of triazene is important: N-N bond lengths tend to be more similar and the molecule acquires a planar structure. For the transition state structure, a substantial degree of ionic nature was found. Dynamic solvent effects were also analyzed.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem B
Asunto de la revista:
QUIMICA
Año:
2005
Tipo del documento:
Article
País de afiliación:
España
Pais de publicación:
Estados Unidos