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Cyclodimerization of DNA and RNA Bases: Ab Initio Study of the Cyclodimerization of the Uracil Dimer Through a Butane-Like Conical Intersection

In: High Performance Computing in Science and Engineering, Garching/Munich 2009

Author

Listed:
  • Vassil B. Delchev

    (Technische Universität München, Lehrstuhl für Theoretische Chemie)

  • Wolfgang Domcke

    (Technische Universität München, Lehrstuhl für Theoretische Chemie)

Abstract

The mechanism of the photo-induced cyclodimerization of uracil through a butane-like conical intersection was studied with the CASPT2, CC2, and DFT ab initio electronic-structure methods. The linear-interpolation-in-internal-coordinates (LIIC) approach was applied to construct reaction paths and potential-energy profiles connecting reactants and products. The structures of the cis-syn cyclodimer, the S0/S1 conical intersection and the stacked dimer of uracil were optimized at the CASSCF level. Our calculations support a qualitative mechanistic picture of the relaxation mechanisms of the 1 π π ∗ state of the cyclodimer and the stacked dimer of uracil through a S0/S1 conical intersection.

Suggested Citation

  • Vassil B. Delchev & Wolfgang Domcke, 2010. "Cyclodimerization of DNA and RNA Bases: Ab Initio Study of the Cyclodimerization of the Uracil Dimer Through a Butane-Like Conical Intersection," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Markus Michael Müller (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2009, pages 709-718, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-13872-0_59
    DOI: 10.1007/978-3-642-13872-0_59
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