Wydział Chemii

Magdalena Pagacz-Kostrzewa

Andrzej Bil

Maria Wierzejewska

2017

Journal of Photochemistry and Photobiology A-Chemistry

335

124-129

10.1016/j.jphotochem.2016.11.023

Naukowa

Angielski

Artykuł

UV-induced proton transfer between two tautomeric forms of 3-amino-1,2,4-triazole (1-AT, 2-AT) was followed by FTIR spectroscopy coupled with matrix isolation technique. The 1-AT → 2-AT phototransformation was observed upon the 248 nm irradiation. State-averaged CASSCF(8,8)/6–311 ++G(2d,2p) approach was applied to study mechanism of the observed phototautomerization. The obtained results indicate that the S1/S0 conical intersection (CI) plays a crucial role in the mechanism under study. It was shown that the 1-AT(S1) → CI → 1-AT(S0)/2-AT(S0) path was responsible for the experimentally observed photo-induced tautomerization process.

matrix isolation, infrared spectroscopy, azoles, density functional theory, CASSCF, conical intersection

http://dx.doi.org/10.1016/j.jphotochem.2016.11.023

http://www.elsevier.com