A Theoretical Insight into the Photophysics of Acridine
University of Valencia, Valenza, Valencia, SpainThe Journal of Physical Chemistry A (Impact Factor: 2.69). 10/2001; 105(42). DOI: 10.1021/jp013124m
The electronic absorption and emission spectra of acridine have been studied by means of a multiconfigurational second-order perturbation method (CASSCF/CASPT2) and its multistate extension (MS-CASPT2). The low-lying valence singlet and triplet π → π* and n → π* excited states have been computed. The location of the lowest Rydberg state (3s) has been also estimated. By optimization of the geometries of the ground and low-lying excited states and the calculation of transition energies and properties, the obtained results lead to a complete analysis and assignment of the available experimental singlet−singlet and triplet−triplet absorption spectra and to the description of the basic features of the fluorescence and phosphorescence processes of acridine. The photophysics of acridine and its protonated form are analyzed and the effects of solvation are discussed. The present findings support the model of a state reversal on the lowest singlet excited state upon increasing the solvent polarity.
Conference Paper: How To Know If Consulting Is Right For YouElectro International, 1991; 05/1991
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ABSTRACT: The electronic absorption and emission spectra of phenylacetylene have been studied by means of a multiconfigurational second-order perturbation method and its multistate extension. The low-lying valence singlet and triplet π→π∗ excited states together with 3s3p3d members of the two lowest Rydberg series have been computed in the vertical spectrum. By optimization of the geometries of the ground and low-lying excited states and the calculation of transition energies and properties, the obtained results lead to a detailed analysis and assignment of the available experimental absorption spectrum and to the description of the basic features of the emission processes in phenylacetylene. Vibrational frequencies for the two lowest singlet and triplet excited states have also been computed. The spectroscopy of phenylacetylene is finally related to that of other aryl olefins such as styrene and benzaldehyde. Differences and similarities of their excited state structures are discussed. © 2003 American Institute of Physics.The Journal of Chemical Physics 08/2003; 119(8):4294-4304. DOI:10.1063/1.1594175 · 2.95 Impact Factor
Chapter: Spectroscopy: ApplicationsEncyclopedia of Computational Chemistry, 09/2004; , ISBN: 9780470845011
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