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Infrared Photodissociation Spectroscopy of C4N, C6N and C8N

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Fagiani,  Matias Ruben
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;

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Asmis,  Knut R.
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;

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Citation

Stanca‐Kaposta, E. C., Schwaneberg, F., Fagiani, M. R., Lalanne, M., Wöste, L., & Asmis, K. R. (2016). Infrared Photodissociation Spectroscopy of C4N, C6N and C8N. ChemPhysChem, 17(22), 3783-3789. doi:10.1002/cphc.201600598.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002B-BE35-9
Abstract
The gas-phase vibrational spectroscopy of cold C2nN (n=2–4) anions is investigated in the CC and CN multiple bond stretching region (1700–2250 cm−1) by means of infrared photodissociation (IRPD) spectroscopy in a cryogenically cooled ion trap of the corresponding messenger-tagged complexes. The IRPD spectra are assigned to N-terminated linear structures with triplet ground states (3Σ) based on a comparison with harmonic vibrational frequencies and intensities from density functional theory computations. In contrast to the polyacetylenic C2n+1N anions, the linear C−C chains investigated here exhibit cumulenic character, which is most pronounced in C4N and decreases with chain length. Additional intense transitions are observed for C6N above 3000 cm−1 and are attributed to overtone and combination bands involving the CC stretching modes, based on anharmonic computations. The influence of a D2 tag on the vibrational features of C2nN anions is shown to be small.