The intersecting-state model: a link between molecular spectroscopy and chemical reactivity

• Autor(a) principal: Arnaut, L. G.
• Data de Publicação: 2001
• Outros Autores: Pais, A. A. C. C., Formosinho, S. J.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/5214; https://doi.org/10.1016/S0022-2860(00)00785-7
• topic: Intersecting-state model; Atom transfer; Methyl transfer; Proton transfer; Electron transfer

The intersecting-state model is applied to calculate the energy barriers and rates of atom transfers, SN2 reactions, proton transfers and electron transfers, including electron transfer at the metal-electrolyte interface. The calculated rates are usually within one order of magnitude of the experimental ones. These applications of the model reveal the main factors that influence the rates of these chemical reactions. The structural and electronic properties of reactants that are used in the calculations are the reaction energy, the hypervalency at the transition state, the bond lengths and for constants of the reactive bonds.