论文部分内容阅读
本文利用诱导效应和电负性概念计算出Lewis酸碱授受原子的电荷数Z,并取授受原子的电荷数Z和半径r之比Z/r以及电负性x为参数利用作图法找到了如下的Lewis酸碱软(硬)度标度函数: φ_A=Z/r-(1.59x)+0.57, φ_B=|Z|/r-(87.7x)+223.3。同时还利用以上两式计算出了许多Lewis酸碱的软(硬)度标度。我们的计算结果基本上是与Pearson分类符合的。本文还讨论了软硬酸碱原理如何用数学公式表达的问题
In this paper, using the inductive effect and the concept of electronegativity to calculate the number of charges of Lewis acid-base grant and transfer atoms Z, and take the charge by the atomic number of charges Z and the ratio of the radius of the Z / r and the negative x as a parameter using the mapping method to find The following Lewis acid-base soft (hard) scaling function: φ_A = Z / r- (1.59x) +0.57, φ_B = | Z | / r- (87.7x) +223.3. At the same time, we also use the above two formulas to calculate the soft (hard) scale of many Lewis acid bases. Our calculations are basically in accordance with the Pearson classification. This article also discusses the issue of how hard and soft acid-base principles can be expressed mathematically