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dc.contributor.authorGómez, Tatiana
dc.contributor.authorFuentealba, Patricio
dc.contributor.authorRobles-Navarro, Andrés
dc.contributor.authorCárdenas, Carlos
dc.date.accessioned2021-06-22T17:44:13Z
dc.date.available2021-06-22T17:44:13Z
dc.date.issued2021
dc.identifier10.1002/jcc.26705
dc.identifier.issn01928651
dc.identifier.urihttps://hdl.handle.net/20.500.12728/8950
dc.description.abstractThis paper presents a brief summary of the difficulty that resides in the definition of the elusive concept of local chemical hardness. We argue that a definition of local hardness should be useful to a reactivity principle and not just as a mere definition. We then continue with a formal discussion about the benefits and difficulties of using the Fukui potential, which is interpreted as an alchemical derivative (alchemical hardness), as descriptor of local hardness of molecules. Computational evidence shows that the alchemical hardness is at least as good a descriptor as the combination of other two well-stabilized descriptors of local hardness, such as the Fukui function and grand canonical local hardness. Although our results are auspicious for the alchemical hardness as descriptor of local hardness, we finish by calling the attention of the community on the importance of discussing the raison d'être of a local hardness function and its main characteristics. We suggest that an axiomatic construction of local hardness could be they way of constructing a local hardness which is both useful and free of arbitrariness.es_ES
dc.language.isoenes_ES
dc.publisherJohn Wiley and Sons Inces_ES
dc.subjectchemical reactivityes_ES
dc.subjectDFTes_ES
dc.subjectFukui potentiales_ES
dc.subjectlocal chemical hardnesses_ES
dc.titleLinks among the Fukui potential, the alchemical hardness and the local hardness of an atom in a moleculees_ES
dc.typeArticlees_ES


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