Use the sliders to vary the individual thermodynamic parameters.

The solvent is described by its dielectric constant , the center-to-center distance is given by and ionic radii are represented by and (in Å). Here is the internal reorganization energy and is the refractive index of the solvent. The center-to-center distance can be obtained from molecular modeling.

Nobel Prize winner Rudolph Marcus developed the theory of electron transfer, also for biological systems [1]. The classical Marcus equation (CME) is based on two simultaneous quadratic relations involving the driving force , the internal and external (solvent) reorganization energies and and the electronic coupling . The CME underestimates the electron transfer rate in the inverted region [2, 3].

The related links contain more information and references.

Starting data is for C60[11]DMA in benzonitrile solvent [4]. See [5, 6] for information on the solvent reorganization.

Some examples of molecules with their density and molecular weight: (C60, 1.65, ); (DMA, 0.956, ); (pyrene, 1.271, ); (perylene bis-dicarboximide, 1.407, ); (DABCO, 1.02, ); (1,8-naphthalimide, 1.4, ); (triethylamine, 0.762, ); (TPP, 1.27, ); (dimethoxynaphthalene, 1.097, ); (TCNE, 1.35, ).

(DMA = dimethyl aniline, DABCO = 1,4-diazabicyclo[2.2.2]octane, TPP = tetraphenylporphyrin, TCNE = Tetracyanoethylene).

It should be noted that there is a variation of the equation in which the average ionic radius is used [4, 6]. This can be practical and useful, but gives values deviating slightly.

Note that a negative solvent reorganization energy makes no physical sense.

This Demonstration uses the original equation developed by Marcus [5].