Infrared spectra of (HCN)(n) clusters in low-temperature argon matrices

Article abstract of DOI:10.1016/S0022-2860(97)00161-0

The infrared spectra of the HCN monomer, linear (HCN)₂ and cyclic (HCN)₃ were measured using a low-temperature matrix isolation technique. Linear (HCN)₂ and cyclic (HCN)₃ were produced by the photolysis of s-tetrazine and s-triazine respectively. Vibrational analyses of the infrared bands for the C-H stretching, the C-N stretching and H-C-N bending modes were performed with the aid of ab initio calculations; geometrical optimization was carried out using the density functional theory (DFT) method with a 6-31++G** basis set.