TY - JOUR

T1 - Assessment of a set of twelve density functionals to estimate the global reactivity of myricetin through the Koopmans’ theorem

AU - Sandoval-Yañez, Claudia

AU - Martínez-Araya, Jorge I.

N1 - Funding Information:
The authors acknowledge the financial support provided by FONDECYT Grant No. 1140289 and the Vicerrectoría de Investigación y Postgrado of the Universidad Autonoma de Chile by its support to improve the written communication of the present article.

PY - 2019/1/1

Y1 - 2019/1/1

N2 - A set of twelve density functionals encompassing Jacob's ladder rungs (GGA, MGGA, HGGA, HMGGA and DHGGA) were analyzed to estimate the myricetin's global reactivity by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the N12-SX density functional overcomes the results quality coming from other very common density functionals. Hereafter, these results confidently allow the use of the N12-SX to conduct calculations.

AB - A set of twelve density functionals encompassing Jacob's ladder rungs (GGA, MGGA, HGGA, HMGGA and DHGGA) were analyzed to estimate the myricetin's global reactivity by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the N12-SX density functional overcomes the results quality coming from other very common density functionals. Hereafter, these results confidently allow the use of the N12-SX to conduct calculations.

KW - Conceptual DFT

KW - Flavonoids

KW - Global reactivity

KW - Koopmans’ theorem

KW - Myricetin

UR - http://www.scopus.com/inward/record.url?scp=85058479394&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2018.11.056

DO - 10.1016/j.cplett.2018.11.056

M3 - Article

AN - SCOPUS:85058479394

SN - 0009-2614

VL - 715

SP - 354

EP - 359

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -