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Accueil du site > Production scientifique > On the Interaction Between Deprotonated Cytosine (C-H) and Ba2+ : Infrared Multiphoton spectroscopy and dynamics

On the Interaction Between Deprotonated Cytosine (C-H) and Ba2+ : Infrared Multiphoton spectroscopy and dynamics

Date de publication: 22 septembre 2020

A. F. Cruz-Ortiz ; M. I. Taccone ; P. Maitre ; M. Rossa ; G. A. Pino
Chemphyschem : a European journal of chemical physics and physical chemistry 21 2571-2582 (2020). DOI

Travail réalisé sur le site de l’Université Paris-Saclay.

Abstract

Gas-phase interactions between Ba 2+ and deprotonated cytosine (C (-H) ) were studied in [C (-H) Ba] + and [C (-H) BaC] + complexes by IRMPD spectroscopy coupled to tandem mass-spectrometry in combination with DFT calculations. For the [C (-H) BaC] + complex only one [C (-H) KAN1O-Ba-C anti ] + isomer was found, although the presence of another structure cannot be neglected. This isomer features a central tetracoordinated Ba 2+ that simultaneously interacts with keto-amino [C (-H) ] - deprotonated on N1 and neutral keto-amino C. Both moieties are in different planes as a consequence of an additional NH ●●● O=C hydrogen bond between C and [C (-H) ] - . A sequential IRMPD dynamics is observed in this complex. For the [C (-H) Ba] + complex produced by electrospray ionization two isomers ([C (-H) KAN1OBa] + and [C (-H) KAN3OBa] + ) were identified, in which Ba 2+ interacts simultaneously with the C=O group and the N1 or N3 atom of the keto-amino [C (-H) ] - , respectively. A comparison with the related [C (-H) Pb] + complex (J-Y. Salpin et al., Chem. Phys. Chem. 2014, 15, 2959-2971) is also presented.