Transient resonance Raman and density functional theory investigation of CH3I–I produced from ultraviolet photolysis of iodomethane in the solution phase

Transient resonance Raman spectra are reported for the CH3I–I species formed after ultraviolet photolysis of iodomethane in cyclohexane and acetonitrile solvents. The spectra display most of their Raman intensity in the overtone progression of the nominal I–I stretch mode and the C–I stretch fundamental. Density functional theory calculations were done for the CH3I–I species to help better understand its properties. We compare our results for the CH3I–I species to those previously reported for CH2I–I and find that the C–I–I geometry significantly influences the perturbation of the C–I bond and the chemical reactivity of the complex species.