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Kolekcje
Inne
Theoretical DFT and matrix isolation FTIR studies of 2-(1,2,4-triazolyl) phenol isomers.
Autorzy
Rok wydania
2016
Czasopismo
Numer woluminu
657
Strony
156-161
DOI
10.1016/j.cplett.2016.06.005
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The structure, isomerization pathways and vibrational spectra of the important heterocyclic 2-(1,2,4-triazolyl) phenol molecule were investigated by DFT calculations and matrix isolation FTIR spectroscopy. Among forty-five minima located on PES three isomers with intramolecular hydrogen bond O-H center dot center dot center dot N, 2-TRP1, 1-TRP1 and 1-TRP2, are the most stable forms with the calculated abundance of 83.4%, 10.3% and 6.0%, respectively. The presented FTIR results allow identification and characterization of these species. Several hydrogen bond parameters such as OH bond distance, vOH wavenumber shift and occupancy of the antibonding sigma*(OH) orbital were found to be linearly related with the estimated interaction energy.
Adres publiczny
http://dx.doi.org/10.1016/j.cplett.2016.06.005
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