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Solvent-Induced Shifts in Electronic Spectra of Uracil

  1. Author:
    DeFusco, A.
    Ivanic, J.
    Schmidt, M. W.
    Gordon, M. S.

  2. Author Address

    [DeFusco, A; Schmidt, MW; Gordon, MS] Iowa State Univ, Dept Chem, Ames, IA 50011 USA [DeFusco, A; Schmidt, MW; Gordon, MS] Iowa State Univ, Ames Lab, Ames, IA 50011 USA [Ivanic, J] NCI, Adv Biomed Comp Ctr, Informat Syst Program, SAIC Frederick Inc, Frederick, MD 21702 USA;Gordon, MS (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA;mark@si.msg.chem.iastate.edu
    1. Year: 2011
    2. Date: May
  2. Journal: Journal of Physical Chemistry A
    1. 115
    2. 18
    3. Pages: 4574-4582
  4. Type of Article: Article
  5. ISSN: 1089-5639
  1. Abstract:

    Highly accurate excitation spectra are predicted for the low-lying n-pi* and pi-pi* states of uracil for both the gas phase and in water employing the complete active space self-consistent field (CASSCF) and multiconfigurational quaside-generate perturbation theory (MCQDPT) methods. Implementation of the effective fragment potential (EFP) solvent method with CASSCF and MCQDPT enables the prediction of highly accurate solvated spectra, along with a direct interpretation of solvent shifts in terms of intermolecular interactions between solvent and solute. Solvent shifts of the n-pi* and pi-pi* ye excited states arise mainly from a change in the electrostatic interaction between solvent and solute upon photoexcitation. Polarization (induction) interactions contribute about 0.1 eV to the solvent-shifted excitation. The blue shift of the n-pi* state is found to be 0.43 eV and the red shift of the pi-pi* state is found to be -0.26 eV. Furthermore, the spectra show that in solution the pi-pi* state is 0.4 eV lower in energy than the n-pi* state.

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External Sources

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  2. DOI: 10.1021/jp112230f
  3. View record in Web of Science®
  4. WOS: 000290126900002

Library Notes

  1. Fiscal Year: FY2010-2011
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