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231223s2004 xx ||||| 00| ||eng c |
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|a (DE-627)NLM147119820
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|a (NLM)15011253
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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|a Zeng, Jun
|e verfasserin
|4 aut
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|a Hydrogen bonding and solvent effects on the lowest 1(n, pi*) excitations of triazines in water
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|c 2004
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 27.05.2004
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|a Date Revised 10.03.2004
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 813-822, 2004
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|a 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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|a Journal Article
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|a Xie, Daiqian
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 25(2004), 6 vom: 30. Apr., Seite 813-22
|w (DE-627)NLM098138448
|x 0192-8651
|7 nnns
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| 773 |
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|g volume:25
|g year:2004
|g number:6
|g day:30
|g month:04
|g pages:813-22
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|d 25
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