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Modelling Photoionisations in Tautomeric DNA Nucleobase Derivatives 7H-Adenine and 7H-Guanine: Ultrafast Decay and Photostability

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Modelling Photoionisations in Tautomeric DNA Nucleobase Derivatives 7H-Adenine and 7H-Guanine: Ultrafast Decay and Photostability

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dc.contributor.author Segarra Martí, Javier
dc.contributor.author Nouri, Sara M.
dc.contributor.author Bearpark, Michael J.
dc.date.accessioned 2022-04-28T13:01:45Z
dc.date.available 2022-04-28T13:01:45Z
dc.date.issued 2021
dc.identifier.citation Segarra Martí, Javier Nouri, Sara M. Bearpark, Michael J. 2021 Modelling Photoionisations in Tautomeric DNA Nucleobase Derivatives 7H-Adenine and 7H-Guanine: Ultrafast Decay and Photostability Photochem 1 2 287 301
dc.identifier.uri https://hdl.handle.net/10550/82449
dc.description.abstract The study of radiation effects in DNA is a multidisciplinary endeavour, connecting the physical, chemical and biological sciences. Despite being mostly filtered by the ozone layer, sunlight radiation is still expected to (photo)ionise DNA in sizeable yields, triggering an electron removal process and the formation of potentially reactive cationic species. In this manuscript, photoionisation decay channels of important DNA tautomeric derivatives, 7H-adenine and 7H-guanine, are characterised with accurate CASSCF/XMS-CASPT2 theoretical methods. These simulation techniques place the onset of ionisation for 7H-adenine and 7H-guanine on average at 8.98 and 8.43 eV, in line with recorded experimental evidence when available. Cationic excited state decays are analysed next, uncovering effective barrierless deactivation routes for both species that are expected to decay to their (cationic) ground state on ultrafast timescales. Conical intersection topographies reveal that these photoionisation processes are facilitated by sloped single-path crossings, known to foster photostability, and which are predicted to enable the (VUV) photo-protection mechanisms present in these DNA tautomeric species.
dc.language.iso eng
dc.relation.ispartof Photochem, 2021, vol. 1, num. 2, p. 287-301
dc.subject Química
dc.subject Espectroscòpia infraroja
dc.title Modelling Photoionisations in Tautomeric DNA Nucleobase Derivatives 7H-Adenine and 7H-Guanine: Ultrafast Decay and Photostability
dc.type journal article es_ES
dc.date.updated 2022-04-28T13:01:45Z
dc.identifier.doi 10.3390/photochem1020018
dc.identifier.idgrec 152021
dc.rights.accessRights open access es_ES

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