![]() ![]() Senet P (1997) Kohn-sham orbital formulation of the chemical electronic responses, including the hardness. Yang WT, Parr RG, Pucci R (1984) Electron density, Kohn–Sham frontier orbitals, and Fukui functions. 527:67–72īultinck P, Fias S, Van Alsenoy C, Ayers PW, Carbó-Dorca R (2007) Critical thoughts on computing atom condensed Fukui functions. Zielinski F, Tognetti V, Joubert L (2012) Condensed descriptors for reactivity: a methodological study. Yang W, Mortier WJ (1986) The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines. Taylor and Francis, New York, pp 163–178Īyers PW, Parr RG, Pearson RG (2006) Elucidating the hard/soft acid/base principle: a perspective based on half-reactions. In: Chattaraj PK (ed) Chemical reactivity theory: a density-functional view. 12:1072–1080Ĭhandra AK, Nguyen MT (2008) Fukui function and local softness. Torrent-Sucarrat M, De Proft F, Ayers PW, Geerlings P (2010) On the applicability of local softness and hardness. Yang W, Parr RG (1985) Hardness, softness, and the Fukui function in the electronic theory of metals and catalysis. In: Chattaraj PK (ed) Chemical reactivity theory: a density functional view. 106:4049Īyers PW, Yang WT, Bartolotti LJ (2009) Fukui Function. Parr RG, Yang W (1984) Density functional approach to the frontier-electron theory of chemical reactivity. Johnson PA, Bartolotti LJ, Ayers PW, Fievez T, Geerlings P (2012) Charge density and chemical reactivity: A unified view from conceptual DFT. In: Shaik S, Frenking G (eds) The chemical bond: fundamental aspects of chemical bonding, vol 1. 438:341–345ĭe Proft F, Geerlings P, Ayers PW (2014) The conceptual density functional theory perspective of bonding. ![]() Taylor and Francis, Boca Ratonĭomingo LR, Sáez JA, Pérez P (2007) A comparative analysis of the electrophilicity. Liu S (2009) Chemical reactivity theory: a density functional view. Geerlings P, De Proft F, Langenaeker W (2003) Conceptual density functional theory. Pearson RG (1997) Chemical hardness: applications from molecules to solids. Sen KD, Jørgensen CK (1987) Electronegativity, structure and bonding. Iczkowski RP, Margrave JL (1961) Electronegativity. Mulliken RS (1934) A new electroaffinity scale together with data on valence states and on valence ionization potentials and electron affinities. Parr R, Yang W (1989) Functional theory of atoms and molecules. Parr RG, Szentpaly LV, Liu SB (1999) Electrophilicity index. In addition, condensation schemes based on atomic populations of the “atoms in molecules” theory, the Hirshfeld population analysis, the approximation of Mulliken (with a minimal basis set) and electrostatic potential-derived charges have also been implemented, including the calculation of “bond reactivity indices” defined in previous studies. To facilitate their use, the proposed methodology as well as the possibility of calculating the new indices have been implemented in a new version of UCA-FUKUI software. A new methodology has also been developed to compare the “finite difference” and the “frontier molecular orbital” approximations. This methodology provides a “philicity” index for every NBO, and a representative set of molecules has been used to test the new definition. The methodology focuses on the molecules’ natural bond orbitals (bond reactivity indices) because these orbitals have the advantage of being localized, allowing the reaction site of an electrophile or nucleophile to be determined within a very precise molecular region. This is based on reactivity functions such as the Fukui function or the dual descriptor, and makes it possible to project the information from reactivity functions onto molecular orbitals, instead of onto the atoms of the molecule (atomic reactivity indices). In the present work, a new methodology defined for obtaining reactivity indices (philicities) is proposed. ![]()
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |