Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 3, Issue 8, Pages 1056-1061Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz300235z
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Funding
- Spanish Ministerio de Ciencia e Innovacion (MICINN) [CTQ2008-06696, CTQ2011-26573, UNGI08-4E-003]
- Catalan Agencia de Gestio d'Ajuts Universitaris i de Recerca (AGAUR) [SGR0528]
- FEDER fund (European Fund for Regional Development)
- Generalitat de Catalunya (Spain)
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Quantum dynamics calculations on a model surface based on CASPT(2)//CASSCF calculations are carried out to probe the traversal of a wave packet through an extended seam of conical intersection during the light-induced Wolff rearrangement of diazonaphtoquinone. The reaction is applied in the fabrication of integrated circuits. It consists of nitrogen elimination and ring rearrangement to yield a ketene. After excitation, the wave packet relaxes and reaches the extended seam. A fraction of the wave packet decays to the ground state at a region of the seam connected to a carbene intermediate, while the remaining part decays at a region leading to the ketene. The passage of the wave packet through the extended seam explains the competition between concerted ketene formation and a stepwise mechanism involving a carbene. The two primary photoproducts are formed in the first 100 fs of the simulation, in agreement with recent ultrafast spectroscopy measurements.
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