A benchmark biochemical reaction is here theoretically investigated by means of a perturbative approach in order to model each reaction step. The reaction is the flavin-indole electron transfer, involving also a spin-state relaxation of the ionic complex. The whole reaction path is modeled and the kinetics of the process is studied. The dipolar interaction between the two radicals is explicitly considered during the dynamic evolution of the system in order to investigate the proper conditions for the triplet-to-singlet transition to occur.
Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach / Laura Zanetti, Polzi; Marracino, Paolo; Massimiliano, Aschi; Isabella, Daidone; Antonella, Fontana; Apollonio, Francesca; Liberti, Micaela; D'Inzeo, Guglielmo; Andrea, Amadei. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - ELETTRONICO. - 132:11(2013), pp. 1-10. [10.1007/s00214-013-1393-1]
Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach
MARRACINO, PAOLO;APOLLONIO, Francesca;LIBERTI, Micaela;D'INZEO, Guglielmo;
2013
Abstract
A benchmark biochemical reaction is here theoretically investigated by means of a perturbative approach in order to model each reaction step. The reaction is the flavin-indole electron transfer, involving also a spin-state relaxation of the ionic complex. The whole reaction path is modeled and the kinetics of the process is studied. The dipolar interaction between the two radicals is explicitly considered during the dynamic evolution of the system in order to investigate the proper conditions for the triplet-to-singlet transition to occur.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
