An exploration of the reactivity of singlet oxygen with biomolecular constituents

Barbara Marchetti; Tolga N V Karsili

doi:10.1039/c6cc05392k

An exploration of the reactivity of singlet oxygen with biomolecular constituents

Barbara Marchetti, Tolga N V Karsili^*

^*Corresponding author for this work

Research output: Contribution to journal › Article (Academic Journal) › peer-review

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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 ¹Δ_g 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 ¹Δ_g state.

Original language	English
Pages (from-to)	10996-10999
Number of pages	4
Journal	Chemical Communications
Volume	52
Issue number	73
Early online date	11 Aug 2016
DOIs	https://doi.org/10.1039/c6cc05392k
Publication status	Published - 21 Sept 2016

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title = "An exploration of the reactivity of singlet oxygen with biomolecular constituents",

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.",

author = "Barbara Marchetti and Karsili, {Tolga N V}",

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journal = "Chemical Communications",

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AU - Karsili, Tolga N V

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N2 - 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.

AB - 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.

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ER -

An exploration of the reactivity of singlet oxygen with biomolecular constituents

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Reactivity of Singlet Oxygen with Biomolecular Constituents

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An exploration of the reactivity of singlet oxygen with biomolecular constituents

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Reactivity of Singlet Oxygen with Biomolecular Constituents

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