Infrared Matrix Isolation and Theoretical Study of Methylglyoxal

被引：0

作者：

Mucha, M. ^{[1
]}

Saldyka, M. ^{[1
]}

Mielke, Z. ^{[1
]}

机构：

[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

来源：

POLISH JOURNAL OF CHEMISTRY | 2009年 / 83卷 / 05期

关键词：

methylglyoxal; infrared spectra; matrix isolation; ab initio calculations; INTERNAL-ROTATION; PROTEIN MODIFICATION; VIBRATIONAL-SPECTRA; TRANS-GLYOXAL; AB-INITIO; RAMAN; STATES; PHOSPHORESCENCE; FLUORESCENCE; SPECTROSCOPY;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 (C, symmetry). The trans-MG isomer is estimated to lie 4.96 kcal/mol below the cis-MG isomer and the rotational barrier is 5.48 kcal/mol on the ground-state pathway from trans- to cis-MG. The spectra evidence formation of weak molecular MG center dot center dot center dot N-2 complexes when the argon matrix is doped both with MG and N-2.

引用

页码：943 / 956

页数：14

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