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Issue 73, 2016
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An exploration of the reactivity of singlet oxygen with biomolecular constituents

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Abstract

The thermal reaction between biomolecules and singlet oxygen (1O2) is important for rendering the genetic material within toxic cells inactive. Here we present results obtained from state-of-the-art multi-reference computational methods that reveal the mechanistic details of the reaction between 1O2 and two exemplary biomolecular systems: guanine (Gua) and histidine (His). The results highlight the splitting of the doubly degenerate 1Δg state of O2 upon complexation and the essentially barrierless potential energy profile of the thermally allowed cycloaddition reaction when the O2 molecule is in its lower energy 1Δg state.

Graphical abstract: An exploration of the reactivity of singlet oxygen with biomolecular constituents

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Publication details

The article was received on 28 Jun 2016, accepted on 11 Aug 2016 and first published on 11 Aug 2016


Article type: Communication
DOI: 10.1039/C6CC05392K
Citation: Chem. Commun., 2016,52, 10996-10999
  • Open access: Creative Commons BY license
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    An exploration of the reactivity of singlet oxygen with biomolecular constituents

    B. Marchetti and T. N. V. Karsili, Chem. Commun., 2016, 52, 10996
    DOI: 10.1039/C6CC05392K

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