Electronic and vibrational spectroscopy of benzonitrile cation for astrochemical consideration

Abstract

The electronic and vibrational spectra of benzonitrile cation, C6H5CN+ (BZN+), in the gas phase at low temperatures are reported. Measurements were carried out using a cryogenic ion trapping apparatus. The mid-infrared spectrum shows a strong CN stretch at 2130 ± 1 cm−1 (4.694 ± 0.002 µm). The electronic spectrum is reported in the range 5040–5750 Å. This covers the forbidden B2B2 ← X2B1 and allowed C2B1 ← X2B1 transitions. The spectrum is dominated by a broad absorption feature at wavelengths shorter than 5250 Å, with the strongest absorption located at 5140 Å. Experimental data are complemented with quantum chemical calculations carried out at the density functional theory and extended multi-configurational quasi-degenerate perturbation theory level. The spectroscopic results are discussed in the context of astronomical observations in the infrared and visible.