CAJ | 학술논문

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.
채용Gaussian정서대초산이갑지가경반응적중간산물--을순산갑지적결구화성질진행료이론연구,병종득도적진동빈솔、원자정전하、궤도능량화열역학성질등연구료을순산갑지적분자은정성화가경반응활성.결과표명,을순산갑지통상정황하비교은정,일반불역득실전자,가경반응활성상대교약.
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 glycollate. The results showed that methyl glycollate was usually relatively stable, difficult to get and lose an electron, and its hydrogenation activity was relatively weak.