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Infrared matrix isolation and theoretical study of methylglyoxal.
Autorzy
Rok wydania
2009
Czasopismo
Numer woluminu
83
Strony
943-956
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Methylglyoxal (MG) was studied by matrix-isolation IR spectroscopy supported by MP2/6-311++G(2d,2p) calculations. The experimental results show that the molecule exists in the trans conformation (Cs symmetry). The trans-MG isomer is estimated to lie 4.96 kcal/mol be low the cis-MG isomer and the rotational barrier is 5.48 kcal/mol on the ground-state path way from trans- to cis-MG. The spectra evidence formation of weak molecular MGźźźN2 complexes when the argon matrix is doped both with MG and N2.
Słowa kluczowe
methylglyoxal, infrared spectra, matrix isolation, ab initio calculations
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