Journal of Chemical Physics, Vol.119, No.3, 1559-1568, 2003
Reorganization energy of intermolecular electron transfer in solvents near isotropic/nematic transition
Monte Carlo simulations of the fluid of dipolar spherocylinders have been carried out to produce structure factors of longitudinal polarization fluctuations in the region of orientational isotropic/nematic phase transition. These data are used to calculate the solvent reorganization energy of intermolecular electron transfer. The reorganization energy shows substantial anisotropy in the nematic phase in respect to the angle between the direction of electron transfer and nematic director. This anisotropy is sufficient to change the rate of electron transfer by orders of magnitude by reorienting the donor-acceptor complex relative to the nematic director. (C) 2003 American Institute of Physics.