Tandon Hiteshi, Chakraborty Tanmoy, Suhag Vandana
Acta Chim Slov. 2021 Mar;68(1):178-184.
A new principle known as Minimum Magnetizability Principle has recently been introduced in the context of Density Functional Theory. In order to validate this principle, changes in the magnetizability (Δξ) and its cube-root (Δξ1/3) are computed at B3LYP/LanL2DZ level of theory for some elementary chemical reactions. The principle is found to be valid for 77% of reactions under study. It is observed that the molecules with the lowest sum of ξ or ξ1/3 are generally the most stable. The principle fails to work in the presence of hard species. A comparative study is also made with change in hardness (Δη), electrophilicity index (Δω), polarizability (Δα) and their cube-roots (Δη1/3, Δω1/3, Δα1/3). It is observed that the Minimum Magnetizability Principle is nearly as reliable as Minimum Electrophilicity Principle. It appears that this principle could be helpful in predicting the direction of diverse reactions as well as stable geometrical arrangements.
最近在密度泛函理论的背景下引入了一种称为最小磁化率原理的新原理。为了验证这一原理，在B3LYP/LanL2DZ理论水平上计算了一些基本化学反应的磁化率变化（Δξ）及其立方根（Δξ1/3）。发现该原理对77%的研究反应有效。据观察，ξ或ξ1/3总和最低的分子通常最稳定。在存在硬物种的情况下，该原理失效。还对硬度变化（Δη）、亲电性指数（Δω）、极化率（Δα）及其立方根（Δη1/3、Δω1/3、Δα1/3）进行了比较研究。据观察，最小磁化率原理几乎与最小亲电性原理一样可靠。看来这一原理可能有助于预测各种反应的方向以及稳定的几何排列。
