Extended Data Fig. 3: Experimental IRMPD infrared spectrum of m/z 105 (grey) and comparison with scaled harmonic infrared spectra of different C7H7N•+ isomers (coloured sticks). | Nature Astronomy

Extended Data Fig. 3: Experimental IRMPD infrared spectrum of m/z 105 (grey) and comparison with scaled harmonic infrared spectra of different C7H7N•+ isomers (coloured sticks).

From: Low-temperature nitrogen-bearing polycyclic aromatic hydrocarbon formation routes validated by infrared spectroscopy

Extended Data Fig. 3

The vibrational frequencies have been calculated for (a) two conformers of 2-vinyl-β-distonic-H-pyridine+ (Ca-3, blue sticks), (b) two conformers of 2-acetylene-H-pyridine+ (Ca-2 and Cb-2, pink sticks), (c) pyridine-C2H2+ complex (C-1, blue-green sticks) and 2-vinyl-pyridine+ (Cb-3, green sticks) and (d) N-acetylene-pyridine+ (N-1, purple sticks) and N-vinyl-α-distonic-pyridine+ (N-2, dark-purple sticks) at the B3LYP/N07D-GD3 level of theory. The assigned structures for m/z 105 are shown in panel (a).

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