Imperial College London
Professor Michael Bearpark

ProfessorMichaelBearpark

Faculty of Natural Sciences, Department of Chemistry

Professor & Director of User Engagement
 
 
 
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Contact

 

+44 (0)20 7594 5727m.bearpark

 
 
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Location

 

110AMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Segarra-Martí:2021:10.3390/photochem1020018,
author = {Segarra-Martí, J and Nouri, SM and Bearpark, MJ},
doi = {10.3390/photochem1020018},
journal = {Photochem},
pages = {287--301},
title = {Modelling photoionisations in tautomeric DNA nucleobase derivatives 7H-adenine and 7H-Guanine: ultrafast decay and photostability},
url = {http://dx.doi.org/10.3390/photochem1020018},
volume = {1},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Segarra-Martí,J
AU  - Nouri,SM
AU  - Bearpark,MJ
DO  - 10.3390/photochem1020018
EP  - 301
PY  - 2021///
SN  - 2673-7256
SP  - 287
TI  - Modelling photoionisations in tautomeric DNA nucleobase derivatives 7H-adenine and 7H-Guanine: ultrafast decay and photostability
T2  - Photochem
UR  - http://dx.doi.org/10.3390/photochem1020018
UR  - https://www.mdpi.com/2673-7256/1/2/18
UR  - http://hdl.handle.net/10044/1/91796
VL  - 1
ER  -
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