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
SN - 0259-9791
VL - 53
SP - 451
EP - 465
JO - Journal of Mathematical Chemistry
JF - Journal of Mathematical Chemistry
IS - 2
ER -