Weakly bound complexes of 1,2,3-triazole with nitrogen and carbon dioxide isolated in solid argon: A combined FT-IR matrix isolation and theoretical investigation.
Spectrochim Acta A Mol Biomol Spectrosc
; 313: 124127, 2024 May 15.
Article
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| MEDLINE
| ID: mdl-38460229
ABSTRACT
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 11 and 12 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 11 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 12 structures.
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01-internacional
Base de datos:
MEDLINE
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En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2024
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Article
Pais de publicación:
Reino Unido