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Issue 19, 2013
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Low-lying excited-states of 5-benzyluracil

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A numerical study is reported concerning the first and second singlet excited-states of 5-benzyluracil using the multireference self-consistent field (state-averaged CASSCF) method. The vertical excitation energies of low-lying excited-states were characterized using the SA-CASSCF method, as well as using higher-level methods, such as CASPT2, MRCI and EOM-CCSD. The local minima and conical intersections found on the potential energy surfaces (PESs) were characterized in terms of molecular geometry and natural population analysis. Different relaxation pathways on the PESs are identified and discussed by comparing with the similar pathways found for the individual monomers of uracil and benzene. The molecule can be thought of as a model system for the study of crosslink reaction between DNA and proteins induced by UV light.

Graphical abstract: Low-lying excited-states of 5-benzyluracil

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The article was received on 24 Jan 2013, accepted on 18 Mar 2013 and first published on 19 Mar 2013

Article type: Paper
DOI: 10.1039/C3CP50343G
Citation: Phys. Chem. Chem. Phys., 2013,15, 7161-7173
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    Low-lying excited-states of 5-benzyluracil

    M. Micciarelli, C. Altucci, B. D. Ventura, R. Velotta, V. Toşa, A. B. G. Pérez, M. P. Rodríguez, Á. R. de Lera and A. Bende, Phys. Chem. Chem. Phys., 2013, 15, 7161
    DOI: 10.1039/C3CP50343G

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