The Fukui Function in Extended Systems: Theory and Applications

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

“…Finally, we must assume that the derivatives exist, which implicitly requires that the system is not quasi-degenerate for perturbations of the strength relevant for the analysis. Quasi-degeneracy (even exact degeneracy) can be treated, however, if the derivatives are reinterpreted as differentials (Cardenas et al, 2011;Bultinck et al, 2013a;Bultinck et al, 2013b;Pino-Rios et al, 2017;Cerón et al, 2020;Bultinck and Cárdenas, 2022;Cárdenas et al, 2022). Other effects (e.g., temperature-dependence, spin-specificity) can likewise be treated without essential difficulty, merely by an extension of definition and notation (Galvan et al, 1988;Ghanty and Ghosh, 1994;Ayers and Yang, 2006;Garza et al, 2006;Perez et al, 2008;Franco-Perez et al, 2015a;Franco-Perez et al, 2015b;Alain Miranda-Quintana and Ayers, 2016;Franco-Perez et al, 2017a;Franco-Perez et al, 2017b;Franco-Pérez et al, 2017;Robles et al, 2018;Gázquez et al, 2019).…”

Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions

“…Core electrons were modeled with the projected augmented plane wave method (PAW) as implemented in VASP. [49][50][51][52] The Fukui function in the solid state was computed with the interpolation method developed by Ca ´rdenas et al [53][54][55][56][57] To help understand the differences in reactivity between 4a and 4b under ball milling conditions we calculated the following quantities in the cluster and/or solid geometries as needed: (i) Energy related descriptors: Binding energies (BE), energy decomposition analysis under periodic conditions (pEDA), 58 (ii) Electronic structure descriptors: band gaps, density of states, Fukui functions for electrophilic and nucleophilic attacks, 54,[59][60][61][62] structures and energies of molecular orbitals, electrostatic potentials (iii) Electron density descriptors: Noncovalent interaction (NCI) surfaces, 63,64 properties of the chemical bonds and intermolecular interactions as derived from the bond critical points obtained after topological analysis of the electron densities under the Quantum Theory of Atoms In Molecules (QTAIM). [65][66][67] The following programs were used to accomplish our goals: VASP, [49][50][51][52]68 AMS, 69 AMS-BAND, 70,71 AMS-QTAIM, 72 NCIPLOT, 73 Critic2.…”

“…Core electrons were modeled with the projected augmented plane wave method (PAW) as implemented in VASP. 49–52 The Fukui function in the solid state was computed with the interpolation method developed by Cárdenas et al 53–57…”