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Molecular dynamics simulation of the geminate radical recombination in solution: effects of the large dipole moment of the radicals

Molecular dynamics simulation of a simple model system of the geminate radical pair in solution has been performed to elucidate the dynamic behavior of radicals. The diffusion process of radicals in the microscopic region was simulated and the effect of the dipole of the radicals was investigated in both the nonpolar and polar solvents. We found that the dipole-dipole interaction stabilized the radical pair with a small separation. The dipole pair can be the precursor of the experimentally observed sandwich radical dimer. The conformation of the dipole pair may not be favorable for the recombination of the radicals, which can be the reason of the high escape probability observed for the p-aminophenylthiyl radical.