注：最大硬度和最小电负性原则。
Note: Maximum hardness and minimum electrophilicity principles.
机构信息
Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4L8, Canada.
出版信息
J Chem Phys. 2018 May 21;148(19):196101. doi: 10.1063/1.5033964.
PMID:30307236
Abstract
We provide new arguments supporting the validity of the maximum hardness and the minimum electrophilicity principles, considering the overall change of these descriptors in a charge-transfer reaction. We analyze two cases: (a) how the reactivity is affected when we perturb one reagent, keeping the other constant; (b) how the hardness and electrophilicity change when we treat the interaction between the reagents as a perturbation.
摘要
我们提供了新的论据，支持最大硬度和最小电负性原理的有效性，同时考虑了这些描述符在电荷转移反应中的整体变化。我们分析了两种情况：（a）当我们扰动一个试剂而保持另一个试剂不变时，反应性会受到怎样的影响；（b）当我们将试剂之间的相互作用视为一种扰动时，硬度和电负性会发生怎样的变化。
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