Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation - Archive ouverte HAL
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2022

Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation

Résumé

Oxidation of the nucleobases is of great concern for the stability of DNA strands and is considered as a source of mutagenesis and cancer. However, precise spectroscopy data, in particular in their electronic excited states are scarce if not missing. We here report an original way to produce isomer-selected radical cations of DNA bases, exemplified in the case of cytosine, through the photodissociation of cold cytosine-silver (C-Ag +) complex. IR-UV dip spectroscopy of C-Ag + features fingerprint bands for the two keto-amino cytosine tautomers. UV photodissociation (UVPD) of the isomer-selected C-Ag + complexes produces the cytosine radical cation (C +) without isomerization. IR-UV cryogenic ion spectroscopy of C + allows for the unambiguous structural assignment of the two keto-amino isomers of C +. UVPD spectroscopy of the isomer-selected C + species is recorded at a unique spectral resolution. These benchmark spectroscopic data of the electronic excited states of C + are used to assess the quantum chemistry calculations performed at the TD-DFT, CASSCF/CASPT2 and CASSCF/ MRCI-F12 levels.
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hal-03828995 , version 1 (25-10-2022)

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Franco Molina, Jordan Dezalay, Satchin Soorkia, Michel Broquier, Majdi Hochlaf, et al.. Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation. Physical Chemistry Chemical Physics, 2022, 24 (41), pp.25182-25190. ⟨10.1039/d2cp03953b⟩. ⟨hal-03828995⟩
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