Theoretical study of the 1,3-hydrogen shift of triazene in water |
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Authors: | Fdez Galván I Aguilar M A Ruiz-López M F |
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Affiliation: | Departamento de Química Física, Facultad de Ciencias, Universidad de Extremadura, Avda. de Elvas s/n, 06071 Badajoz, Spain. |
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Abstract: | 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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