【摘要】 采用DMol3程序对2,2-二羟甲基丁醛(DMB)的结构和性质(振动频率、热力学、反应活性及稳定性)进行了理论研究。得到了分子的几何构型和各原子上的电荷分布以及前沿分子轨道能级。计算结果表明:DMB分子容易得到电子,且醛基上的碳原子是亲核反应的作用点。更多还原

【Abstract】 The structure and properties(molecular vibration,thermodynamics,activity and stability) of 2,2-dihydroxymethylbutanal(DMB) were studied by DMol~3.And the parameters of the geometry,atomic net charges,and the atomic frontier electron densities were obtained.The calculated results show that DMB is activity to get electron,and the carbon in the aldehyde group is the nucleophilic reaction site.更多还原