Assessment of seventeen density functionals to estimate the global reactivity of C20 in the framework of the conceptual density functional theory

Rocío Marcoleta, Jorge I. Martínez-Araya

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1 Citation (Scopus)

Abstract

A set of seventeen density functionals encompassing three Jacob's ladder rungs were analyzed to estimate the global reactivity of C20 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 ωB97X-D density functional surmounts the performance of the sixteen remaining density functionals. A comparison against the global reactivity of C60 revealed that C20 has a relative electron-accepting power that is about 1.2 eV lower than that of C60.

Original languageEnglish
Article number140005
JournalChemical Physics Letters
Volume806
DOIs
Publication statusPublished - Nov 2022

Keywords

  • C fullerene
  • Global reactivity
  • Jacob's ladder rungs
  • Koopmans in DFT
  • Koopmans’ theorem
  • Net electrophilicity

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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