Medium effects on the lowest 1(n,π*) excitation of 1,2,3-triazine in water

Solvent effects on the lowest 1(n,π*) excitation of 1,2,3-triazine have been studied using a method previously developed for estimating solvent shifts of species that have strong specific interactions with the solvent. The liquid structures are obtained from Monte Carlo simulations on dilute aqueous solutions of 1,2,3-triazine. Three hydrogen bonds to the ground state are found to be consistent with observed solvent shifts, and hydrogen bonding to the excited state is shown to be strong with one linear hydrogen bond to each symmetric nitrogen atom. The calculations provide a molecular analysis of the solvent shifts of the triazines in dilute solutions.