The applicability of the HSAB principle
Abstract
In a very recent article (Chem. Eur. J. 14, 8652-8660 (2008)), the present author has shown that the picture of the local softness and local hardness is incomplete and that the understanding of these reactivity indices must be "redefined". In fact, the local softness and hardness contain the "same potential" information and they have to be considered as "local abundance" or "concentration" of their corresponding properties. In this contribution, we will analyze the implications in the applicability of the local version of the HSAB principle.
- Publication:
-
International Conference of Computational Methods in Sciences and Engineering 2009: (ICCMSE 2009)
- Pub Date:
- December 2012
- DOI:
- 10.1063/1.4771768
- Bibcode:
- 2012AIPC.1504..601T
- Keywords:
-
- ab initio calculations;
- association;
- density functional theory;
- hardness;
- orbital calculations;
- 31.15.A-;
- 31.15.E-;
- 82.30.Nr;
- Ab initio calculations;
- Density-functional theory;
- Association addition insertion cluster formation