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Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form

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	Segarra Martí, Javier; Bearpark, Michael J.
	This document is a artículoDate2021
	The photostability of isocytosine upon ionising radiation exposure is assessed theoretically in both keto and enol tautomeric forms. This non-canonical base, which features analogous UV excited state reactivity to DNA nucleobase cytosine, unexpectedly displays sizeable energy barriers along the cationic excited state in its keto form that hamper the decay. Simulations suggest isocytosine is less photostable against photoionisation, a factor that might contribute to selecting the more resilient cytosine under prebiotic VUV radiation exposure.
	Segarra Martí, Javier Bearpark, Michael J. 2021 Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form Chemphyschem 22 21 2172 2181
	https://doi.org/10.1002/cphc.202100402