title: Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor.
abstract: An alternative approach for the calculation of DFT-based reactivity descriptors involving derivatives of the energy with respect to the number of electrons and the external potential is further evaluated. Using functional derivatives with respect to the external potential, the finite difference approximation was avoided for the local calculation of the Fukui functions and the dual descriptor. A relevant set of molecules has been calculated after the optimization of computational parameters. It is shown that the new approach correctly predicts the nucleophilic attack on CH2O, the formation of CO metal complexes, the regioselectivity of monosubstituted benzenes, and the softest nucleophilic site in some ambident nucleophiles.
authors.affiliation: Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Brussel, Belgium, and Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors.forename: Tim
authors.initials: T
authors.lastname: Fievez
authors.affiliation: Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Brussel, Belgium, and Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors.forename: Nick
authors.initials: N
authors.lastname: Sablon
authors.affiliation: Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Brussel, Belgium, and Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors.forename: Frank
authors.initials: F
authors.lastname: De Proft
authors.affiliation: Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Brussel, Belgium, and Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors.forename: Paul W
authors.initials: PW
authors.lastname: Ayers
authors.affiliation: Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Brussel, Belgium, and Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors.forename: Paul
authors.initials: P
authors.lastname: Geerlings