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Autor:
Saulo A. Vázquez, Miguel A. Ríos, Manuela Merchán, Antonio Fernández-Ramos, Luis Serrano-Andrés, Emilio Martínez-Núñez, Carlos M. Estévez
Publikováno v:
The journal of physical chemistry. A. 111(26)
Multiconfigurational CASSCF and CASPT2 calculations were performed to investigate the enol --keto tautomerization in the lowest singlet excited state of the 7-hydroxyquinoline.(NH3)3 cluster. Two different reaction mechanisms were explored. The first