报告摘要

It is striking to note that the transition state theory has been applied extensively in quantum chemistry as soon as the computational facilities have enabled to do it while Marcus Electron Transfer (ET) theory has only been used systematically in the last decades.  We believe that there are two basic reasons for that situation; first, the validity of Marcus theory has only been experimentally validated in the beginning of the 80's.  Secondly, the advent of organic material science and, in particular, the development of Organic Electroluminescent Diodes (OLED's) have given a strong impulse to quantum chemical calculations related to Electron and Energy Transfer in and between molecules.  It should be mentioned that the advanced information displayed by the Nobel committee concerning the Nobel Prize in chemistry 2000 on conductive polymers of Heeger, MacDiarmid and Shirakawa has a full section entitled "molecular electron-transfer theory" (1)

We discuss Marcus theory in its classical and semi-classical formulations.  We pay attention to aspects that are not generally presented in the literature and that, in our opinion, are valuable to state in the case of polymer chains.  We show by a few examples selected in our work on conjugated polymers how Marcus formulation can be successfully applied to the elucidation of practical problems in conducting and semi-conducting systems and in electroluminescent effects (2).

 

References

 

(1) see http://www.nobel.se/chemistry/laureates/2000/chemadv.pdf, p.11