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.
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 | |
Publication status | Published - 21 Sept 2016 |
Fingerprint
Dive into the research topics of 'An exploration of the reactivity of singlet oxygen with biomolecular constituents'. Together they form a unique fingerprint.Datasets
-
Reactivity of Singlet Oxygen with Biomolecular Constituents
Karsili, T. (Creator), Marchetti, B. (Creator), Ashfold, M. N. R. (Creator) & Ashfold, M. (Data Manager), University of Bristol, 16 Aug 2016
DOI: 10.5523/bris.qsf82vq3qbm31kac5ggbn4ldx, http://data.bris.ac.uk/data/dataset/qsf82vq3qbm31kac5ggbn4ldx
Dataset