RESUMEN
Matrix isolation FT-IR spectroscopy was combined with quantum-chemical calculations in order to characterize complexes of 1,2,3-triazole (3TR) with nitrogen and carbon dioxide. Geometries of the possible 1:1 and 1:2 complexes, as well as 3TR dimers, were optimized at the DFT (B3LYP-D3) level of theory with the 6-311++G(3df,3pd) basis set. Six different 3TRâ¯N2 structures of the 1:1 stoichiometry were optimized which are characterized by weak hydrogen bonds (N-Hâ¯N and C-Hâ¯N) and/or Van der Waals type interactions (Nâ¯C, Nâ¯N, Nâ¯π). Two the most stable geometries, both containing a N-Hâ¯N bridge, were identified experimentally in solid argon. As for 3TRâ¯CO2 complexes, out of two minima located on the potential energy surface, only one with a strongly bent N-Hâ¯O hydrogen bond was detected in the matrix after deposition. In both cases, only annealing experiments at 32 K resulted in the formation of small amounts of 1:2 structures.