The influence of solvent on chemical reaction dynamics is a topic of great importance in many areas of science including condensed phase physics, medicine, geology, and industrial chemistry. While photodissociation, the breaking of bonds when hit by light, has been studied extensively in the gas phase, less is known about this type of reaction in solution. In this work, the photodissociation and photoisomerization of ICN in ethanol was modeled using molecular dynamics simulations. An ethanol-ICN potential energy function, that considers the different ground and excited state charges and their shift as a function of the reaction coordinate, was developed. The simulations provide a detailed microscopic picture of the influence of ethanol on the photodissociation process and how ethanol compares to previous simulations of this reaction in water. The trajectories are sorted into spectroscopically distinct categories which allows direct comparison with previous experimental results for this reaction in ethanol. The solvent influence on the vibrational relaxation of the recombined ICN or INC is also studied.

Molecular dynamics study of the photodissociation of ICN in ethanol

255th National Meeting (2018)

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