Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

dc.contributor.author	Martínez-Araya J.I.
dc.date.accessioned	2020-09-02T22:22:27Z
dc.date.available	2020-09-02T22:22:27Z
dc.date.issued	2014
dc.identifier	10.1007/s10910-014-0437-7
dc.identifier.citation	53, 2, 451-465
dc.identifier.issn	02599791
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5240
dc.description	A mathematical analysis reveals that dual descriptor is a more accurate tool than nucleophilic and electrophilic Fukui functions. Although Fukui function has the capability of revealing nucleophilic and electrophilic regions on a molecule, the dual descriptor is able to unambiguously expose truly nucleophilic and electrophilic regions, but along with the latter, dual descriptor is less affected by the lack of relaxation terms than the Fukui function when the frontier molecular orbital approximation is applied. This implies that the dual descriptor can be considered a more reliable descriptor to measure local reactivity than Fukui function. This statement is demonstrated in the present work. © 2014, Springer International Publishing Switzerland.
dc.language.iso	en
dc.publisher	Kluwer Academic Publishers
dc.subject	Dual descriptor
dc.subject	Electrophilic Fukui function
dc.subject	Local reactivity descriptor
dc.subject	Nucleophilic Fukui function
dc.title	Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?
dc.type	Article

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