Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness Academic Article uri icon

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abstract

  • A new strategy, recently reported by us to develop local and linear (nonlocal) counterparts of global response functions, is applied to study the local behavior of the global softness and hardness reactivity descriptors. Within this approach a local counterpart is designed to identify the most important molecular fragments for a given chemical response. The local counterpart of the global softness obtained through our methodology corresponds to the well-known definition of local softness and, in agreement with what standard conceptual chemical reactivity in density functional theory dictates, it simply reveals the softest sites in a molecule. For the case of the local hardness, we obtain two expressions that lead to different information regarding the values of the hardness at the different sites within a chemical species. The performance of these two proposal were tested by comparing their corresponding atom-condensed values to experimentally observed reactivity trends for electrophilic attack on benzene and ethene derivatives.

authors

  • Franco-Pérez, Marco
  • Polanco-Ramírez, Carlos A
  • Gázquez, José L
  • Ayers, Paul

publication date

  • October 2018