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