First-principles study of photoinduced electron-transfer dynamics in a Mg-porphyrin-quinone complex

The photoinduced electron-transfer process between a magnesium-porphyrin and a quinone in a model complex has been studied by means of quantum dynamical methods. The microscopic parameters controlling the electron-transfer process have been obtained using ab initio electronic structure calculations. A quantum dynamical simulation for a reduced-dimensionality model, including only the totally symmetric vibrational degrees of freedom of the quinone molecule, shows that the electron-transfer is fast, taking place in a few hundreds of femtoseconds, in agreement with experimental results for similar systems.

44Research Highlights► Development of an ab initio microscopic model of the photoinduced electron-transfer process in a Mg-porphyrin-benzoquinone complex employing accurate electronic structure calculations. ► Ab initio calculation of diabatic electronic coupling in a Mg-porphyrin-quinone complex. ► Quantum dynamics of photoinduced electron-transfer in a Mg-porphyrin-quinone complex.