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本文根据单晶的X射线衍射及红外光谱法的实验结果,对铀冠醚配合物(DCH18C6·H_3O)_2UO_2Cl_4的约化配分函数比(RPFR)及各有关振动基频的贡献进行了详细的理论计算,从而估计了UO_2~(2+)(H_2O)_5-(DCH18C6·H_3O)_2UO_2Cl_4铀同位素化学交换体系的交换反应平衡常数K_(eq)(即同位素单级分离因子α,在12℃C和29℃下,分别得到α=1.000746和1,000672与实验值1.0010±0.0002和1.0012±0.0004相当接近。通过理论分析表明,铀的配位水在铀与冠醚形成配合物过程中被剥离,对体系的显著同位素效应起了关键作用。
Based on the experimental results of single crystal X-ray diffraction and infrared spectroscopy, the detailed theory of the contribution ratio of the reductive ratio function (RPFR) of uranyl crown ether complex (DCH18C6 · H_3O) _2UO_2Cl_4 and the related vibrational fundamental frequencies (Eq) of the exchange reaction of UO_2 ~ (2 +) (H_2O) _5- (DCH18C6 · H_3O) _2UO_2Cl_4 uranium isotope chemical exchange system was estimated, ie the isotopic single-stage separation factor α at 12 ℃ C and At 29 ℃, α = 1.000746 and 1,000672 are quite close to the experimental values of 1.0010 ± 0.0002 and 1.0012 ± 0.0004, respectively.The theoretical analysis shows that the coordinated water of uranium is stripped during the formation of the complex between uranium and crown ether, The significant isotope effect of the system plays a key role.