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Hydrogen bonding and solvent effects on the lowest 1(n, π*) excitations of triazines in water

✍ Scribed by Jun Zeng; Daiqian Xie

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
202 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Our method for estimating solvent effects on electronic spectra in media with strong solute-solvent interactions is applied here to calculate the absorption and fluorescence solvatochromatic shifts of dilute triazines in water. First, the ab initio CASSCF method is used to estimate the gas-phase electronic excitation properties and state charge distributions; second, Monte Carlo simulations are performed to elucidate liquid structures around the ground and excited state solute; finally, the solvent shift is evaluated based on the gas-phase charge distributions and the explicit solvent structures. For the dilute triazine solutions, simulations predict one linear (different) hydrogen bond attached to each nitrogen atom. Upon the first (1)(n, pi*)electronic excitation one hydrogen bond is completely broken. For the absorption and fluorescence spectra, our calculations demonstrated that the specific solvent-solute interaction, in any electronic state, plays a critical role in the determination of solvent shifts.

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