Hydrogen bonding and solvent effects on the lowest 1(n, pi*) excitations of triazines in water |
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Authors: | Zeng Jun Xie Daiqian |
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Institution: | Department of Biochemistry, La Trobc University, Bundoora, Vic 3086, Australia. Jun.Zeng@cytopia.com.au |
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Abstract: | 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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Keywords: | solvent effect triazines electronic spectroscopy computer simulations |
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