乙醇酸甲酯结构和性质的理论研究

Theoretical research on structure and nature of methyl glycollate

采用Gaussian程序对草酸二甲酯加氢反应的中间产物——乙醇酸甲酯的结构和性质进行了理论研究,并从得到的振动频率、原子净电荷、轨道能量和热力学性质等研究了乙醇酸甲酯的分子稳定性和加氢反应活性。结果表明,乙醇酸甲酯通常情况下比较稳定,一般不易得失电子,加氢反应活性相对较弱。

The structure and nature of methyl glycollate, an intermediate product of dimethyl oxalate hydrogenation, was studied theoretically by Gaussian software. The vibration frequency, atomic net charge, orbital energy and thermodynamic properties obtained from calculation were used to investigate the molecular stability and hydrogenation activity of methyl glyeollate. The results showed that methyl glycollate was usually relatively stable, difficult to get and lose an electron, and its hydrogenation activity was relatively weak.