화학공학소재연구정보센터
Chemical Physics Letters, Vol.498, No.4-6, 230-234, 2010
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. (C) 2010 Elsevier B.V. All rights reserved.