☆ 4.6 Article

A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

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Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 32, Pages 14685-14693

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp20620f

Keywords

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Categories

Chemistry, Physical Physics, Atomic, Molecular & Chemical

Funding

  1. Mexican Consejo Nacional de Ciencia y Tecnologia
  2. Spanish Ministry of Science and Innovation [CTQ/BQU-2008-00696, HA2006-0096]
  3. Agencia de Gestio d Ajuts Universitaris i de Recerca (Catalonia, Spain)
  4. Beatriu-de-Pinos
  5. COST Action CUSPFEL
  6. Deutscher Akademischer Austausch Dienst [12786]

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Ab initio surface-hopping dynamics calculations have been performed to simulate the intramolecular excited state hydrogen transfer dynamics of ortho-nitrobenzaldehyde (o-NBA) in the gas phase from the electronic S-1 excited state. Upon UV excitation, the hydrogen is transferred from the aldehyde substituent to the nitro group, generating o-nitrosobenzoic acid through a ketene intermediate. The semiclassical propagations show that the deactivation from the S-1 is ultrafast, in agreement with the experimental measurements, which detect the ketene in less than 400 fs. The trajectories show that the deactivation mechanism involves two different conical intersections. The first one, a planar configuration with the hydrogen partially transferred, is responsible for the branching between the formation of a biradical intermediate and the regeneration of the starting material. The conversion of the biradical to the ketene corresponds to the passage through a second intersection region in which the ketene group is formed.

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