The influence of electric field on the global and local reactivity descriptors: reactivity and stability of weakly bonded complexes.
作者： Rahul Kar , K. R. S. Chandrakumar , Sourav Pal
DOI: 10.1021/JP065580M
关键词: Stability (probability) 、 Chemistry 、 Electric field 、 Interaction energy 、 Molecular systems 、 Chemical physics 、 Physical chemistry 、 External field 、 Inverse 、 Reactivity (chemistry) 、 Fukui function
摘要: The response of the global and local reactivity density-based descriptors (chemical potential, hardness, softness, Fukui function, softness) in presence external electric field has been studied for some simple prototype molecular systems. In addition to analysis on these systems, influence interaction energy complexes formed by systems also using recently proposed semiquantitative model based hard-soft acid-base principle. By inverse relationship between hardness softness parameters, a is obtained variation terms function under field. It shown that increase values particular system does not necessarily imply would be deactivated or vice versa.
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