Wydział Chemii

Karolina Mucha

Maria Wierzejewska

2024

Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy

313

124127/1-124127/10

10.1016/j.saa.2024.124127

Naukowa

Angielski

Artykuł

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 3TR⋯N₂ structures of the 1:1 stoichiometry were optimized which are characterized by weak hydrogen bonds (N-H⋯N and C-H⋯N) and/or Van der Waals type interactions (N⋯C, N⋯N, N⋯π). Two the most stable geometries, both containing a N-H⋯N bridge, were identified experimentally in solid argon. As for 3TR⋯CO₂ complexes, out of two minima located on the potential energy surface, only one with a strongly bent N-H⋯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.

azole, van der Waals interaction, low temperature matrices, Hydrogen bond, DFT

http://dx.doi.org/10.1016/j.saa.2024.124127

http://www.elsevier.com