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Inne
FTIR matrix isolation studies of thermal decomposition of 1,2,4-triazolyl-3-carboxylic acid.
Autorzy
Rok wydania
2020
Czasopismo
Journal of Molecular Structure
Numer woluminu
1209
Strony
127938/1-127938/7
DOI
10.1016/j.molstruc.2020.127938
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The title compound 1,2,4-triazolyl-3-carboxylic acid (TC) belongs to the rarely studied N–H azoles bearing a carboxylic group attached directly to the ring. Thermal decomposition of TC was studied in detail both experimentally using FTIR matrix isolation technique and theoretically at the B3LYPD3 and B3LYP levels with 6–311++G(2d,2p) basis set. Both concerted and stepwise pathways were considered theoretically for unimolecular decarboxylation of TC. Experimentally, in addition to the 1,2,4-triazole (TR) and carbon dioxide, two weak molecular complexes formed between TR and CO2 were detected in the studied matrices. Based on a comparison of the predicted and observed wavenumber shifts, the structures of the complexes have been confirmed.
Adres publiczny
http://dx.doi.org/10.1016/j.molstruc.2020.127938
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