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

Vassil B. Delchev () and Wolfgang Domcke
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Vassil B. Delchev: Technische Universität München, Lehrstuhl für Theoretische Chemie
Wolfgang Domcke: Technische Universität München, Lehrstuhl für Theoretische Chemie

A chapter in High Performance Computing in Science and Engineering, Garching/Munich 2009, 2010, pp 709-718 from Springer

Abstract: 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.

Keywords: Active Space; Conical Intersection; Vertical Excitation Energy; Cyclobutane Ring; Test Account (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-13872-0_59

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DOI: 10.1007/978-3-642-13872-0_59

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