Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form.
CASSCF/CASPT2
Conical Intersections
DNA/RNA
Photoionisation
Photostability
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
04 11 2021
04 11 2021
Historique:
revised:
09
08
2021
received:
25
05
2021
pubmed:
10
8
2021
medline:
28
12
2021
entrez:
9
8
2021
Statut:
ppublish
Résumé
Studying the effects of UV and VUV radiation on non-canonical DNA/RNA nucleobases allows us to compare how they release excess energy following absorption with respect to their canonical counterparts. This has attracted much research attention in recent years because of its likely influence on the origin of our genetic lexicon in prebiotic times. Here we present a CASSCF and XMS-CASPT2 theoretical study of the photoionisation of non-canonical pyrimidine nucleobase isocytosine in both its keto and enol tautomeric forms. We analyse their lowest energy cationic excited states including
Identifiants
pubmed: 34370368
doi: 10.1002/cphc.202100402
pmc: PMC8597144
doi:
Substances chimiques
Cations
0
Ketones
0
isocytosine
108-53-2
Cytosine
8J337D1HZY
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
2172-2181Subventions
Organisme : European Commission through the Marie Curie actions
Organisme : AttoDNA, FP8-MSCA-IF
ID : 747662
Organisme : "La Caixa" Foundation
ID : 100010434
Organisme : European Union's Horizon 2020 research and innovation programme
ID : 847648
Organisme : European Union's Horizon 2020 research and innovation programme
ID : "LCF/BQ/PI20/11760022"
Organisme : Imperial College Research Computing Service
ID : DOI: 10.14469/hpc/2232
Informations de copyright
© 2021 The Authors. ChemPhysChem published by Wiley-VCH GmbH.
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