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软硬酸碱理论得到了广泛重视,其定量标度有许多研究,至今仍然未获统一。其中Klopman以量子化学前沿分子轨道微扰理论推证出的E_n~(?)和E_m~(?)定量标度,对溶液中反应的解说极为成功,为软硬酸碱理论奠定了基础。但计算需要的参数多,不易求得。本文简化了E_n~(?)算式,酸硬度的计算由25种扩大到125种,并将它们分为硬酸、软酸、交界酸三类。此外,仅以E_n~(?)一个参数计算出羟配络合物一级稳定常数,并证明该计算式是适用的。结果与前人的研究一致。对少数几个不一致的离子进行了分析讨论。
Hard and soft acid-base theory has received widespread attention, and many of its quantitative scale research, has not yet been unified. Among them, Klopman’s E_n ~ (?) And E_m ~ (?) Quantitative scales, which are deduced from the theory of molecular orbital perturbation of quantum chemistry, have been extremely successful in describing the reaction in solution and have laid the foundation for the theory of soft and hard acid and base. However, the parameters required to calculate more difficult to find. This paper simplifies the E_n ~ (?) Formula, the calculation of acid hardness expanded from 25 to 125, and they are divided into three kinds of hard acid, acid, boundary acid. In addition, the first-order stability constants of hydroxyl complex are calculated with only one parameter of E_n ~ (?), And the formula is proved to be suitable. The results are consistent with previous studies. Analysis of a few inconsistent ions were discussed.