An exploration of the reactivity of singlet oxygen with biomolecular constituents. Issue 73 (18th August 2016)

• Record Type: Journal Article
• Authors: Marchetti, Barbara; Karsili, Tolga N. V.
• Is Part Of: Chemical communications. Volume 52:Issue 73(2016)
• Page Start: 10996
• Page End: 10999
• Publication Date: 2016-08-18
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c6cc05392k
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : The complex reactivity of singlet O2 with a given biomolecule is revealed by multi-reference electronic structure theory. Abstract : The thermal reaction between biomolecules and singlet oxygen ( 1 O2 ) 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 1 O2 and two exemplary biomolecular systems: guanine (Gua) and histidine (His). The results highlight the splitting of the doubly degenerate 1 Δg 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 1 Δg state.