1,1-二氟乙烷和1,2-二氟乙烷分子内原子间非键相互作用

用从头算势诱导极小二乘拟合(PD/LSF)和(exp-6-1)函数研究了1,1-二氟乙烷和1,2-二氟乙烷分子内非键原子间的相互作用。计算结果表明, 同分异构体的能量稳定性差, 在于分子内非键原子间的相互作用。该模式提供了一种简单、实用的研究分子内非键相互作用的方法。     

用量子化学方法研究Ni(DMG)_2络合物的电还原机理

本文用自旋非限制的INDO量子化学方法,研究了Ni(DMG)_2,[Ni(DMG)_2]~-和[Ni(DMG)_2]~(2-)的电子结构,结果表明:在Ni(DMG)_2络合物电还原时,第一个电子是和Ni的d轨道相互作用,第二个电子是和N的p轨道相互作用,该结果与我们的电化学实验结果基本一致。     

ELECTROREDUCTION MECHANISM OF Ni(DMG)-2 COMPLEX STUDIED WITH QUANTUM CHEMICAL METHOD

The electronic structures of the species Ni(DMG)_2, (Ni(DMG)_2)~- and (Ni(DMG)_2)_(2-) have been studied by INDO quantum chemical method. The results have clearly shown that in the first stage of the electroreduction of Ni(DMG)_2, one electron interacts with the d orbitals on the nickel atom, while in the further stage the second electron interacts with the p orbitals on the nitrogen atoms. It conforms with our electrochemical experimental studies which showed that not only Ni(Ⅱ) is reduced but also DMG is catalytically reduced during the reduction of Ni(DMG)_2.