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

Resultado de la investigación: Article

33 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)451-465
Número de páginas15
PublicaciónJournal of Mathematical Chemistry
Volumen53
N.º2
DOI
EstadoPublished - 2014

Huella dactilar

Reactivity
Descriptors
Molecular orbitals
Molecules
Mathematical Analysis
Imply
Term
Approximation

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

Citar esto

@article{de5ca57980e84ddc9d03007e05b9e1ab,
title = "Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?",
abstract = "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.",
keywords = "Dual descriptor, Electrophilic Fukui function, Local reactivity descriptor, Nucleophilic Fukui function",
author = "Mart{\'i}nez-Araya, {Jorge Ignacio}",
year = "2014",
doi = "10.1007/s10910-014-0437-7",
language = "English",
volume = "53",
pages = "451--465",
journal = "Journal of Mathematical Chemistry",
issn = "0259-9791",
publisher = "Springer Netherlands",
number = "2",

}

TY - JOUR

T1 - Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

AU - Martínez-Araya, Jorge Ignacio

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

KW - Dual descriptor

KW - Electrophilic Fukui function

KW - Local reactivity descriptor

KW - Nucleophilic Fukui function

UR - http://www.scopus.com/inward/record.url?scp=84925483091&partnerID=8YFLogxK

U2 - 10.1007/s10910-014-0437-7

DO - 10.1007/s10910-014-0437-7

M3 - Article

AN - SCOPUS:84925483091

VL - 53

SP - 451

EP - 465

JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

SN - 0259-9791

IS - 2

ER -