dc.creatorFELIPE APARICIO PLATAS
dc.date2004
dc.date.accessioned2022-10-12T19:52:05Z
dc.date.available2022-10-12T19:52:05Z
dc.identifierhttp://ilitia.cua.uam.mx:8080/jspui/handle/123456789/38
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4123649
dc.descriptionTo verify whether the maximum or the minimum Fukui function site is better for protonation reactions or an altogether different local reactivity descriptor, viz., the charge is necessary, we calculate the Fukui functions (using a finite-difference approximation as well as a frozen-core approximation) and charges (Mulliken, Hirshfeld, and natural population analysis schemes) of several hydroxylamine derivatives, their sulfur-containing variants, and amino acids using B3LYP/6 311G(d,p) technique. While the Fukui functions provide the wrong selectivity criterion for hard-hard interactions, the charges are found to be more reliable, vindicating Klopman’s idea. It is transparent from the present results that the hard-hard interactions are better explained in terms of charges, whereas the Fukui functions can properly account for soft-soft interactions known to be frontiercontrolled.
dc.formatapplication/pdf
dc.languageeng
dc.publisherJournal of Physis Chemical A 2004, 108, 2487-2491
dc.relationinfo:eu-repo/semantics/dataset/DOI/https://www.academia.edu/14498148/Is_the_Fukui_Function_a_Right_Descriptor_of_Hard_Hard_Interactions
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/4.0
dc.subjectinfo:eu-repo/classification/cti/1
dc.subjectFunciones de Fukui
dc.subjectDescriptor de Reactividad
dc.titleIs the fukui function a right descriptor of hard-hard interactions?
dc.typeinfo:eu-repo/semantics/article


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