Infrared Matrix Isolation and Theoretical Study of Methylglyoxal

• Autorzy: Mucha M. , Sałdyka M. , Mielke Z.
• Języki publikacji: EN

Abstrakty

EN

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

EN

methylglyoxal; infrared spectra; matrix isolation; ab initio calculations

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 5
• Strony: 943--956
• Opis fizyczny: Bibliogr. 46 poz., rys.

Twórcy

autor

Mucha M.

autor

Sałdyka M.

autor

Mielke Z.

• Faculty of Chemistry, University of Wrocław, F. Joliot-Curie 14, 50-383 Wrocław, Poland,

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