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Effect of environment on the nonadiabatic excited-state dynamics of formamide

Results of non-adiabatic on-the-fly dynamics simulations of the photodynamics of formamide in the gas phase , argon matrix and solvents (water and hexane) will be presented. Calculations in the condensed media were performed using recently developed nonadiabatic photodynamics QM/MM approach. Special attention in discussing results will be laid on the effect of environment on photodissiciation process. In all examined media the primary deactivation process was found to be dissociation of the C-N bond in agreement with available experimental data. It will be shown that environment has strong impact on the efficacy of deactivation, as well as on t eoutcome of the process. For instance, while in the gas phase formation of fully separated NH2 and HCO radicals, as well as NH3 and CO, were observed, photodissociation in the argon matrix ends up in the NH2 HCO radical pair. On the other hand, most of the dissociation fragments decayed to the ground state in the aqueous media recombine into the starting molecule.

formamide; photodissociation; dynamics calculations; environment effects

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