6 articles
Conceptual density functional theory
Conceptual density functional theory (CDFT) is a branch of density functional theory that defines chemical reactivity concepts, such as electronegativity, hardness, and the Fukui function, as derivatives.
Electron deficiency
Electron deficiency in chemistry is the condition of a molecule with too few valence electrons for normal two-center two-electron bonds, so bonding is multicenter, as in diborane and the boranes.
Electrophilicity index
The electrophilicity index (ω) is a reactivity descriptor from conceptual DFT, defined by Parr, von Szentpály, and Liu in 1999 as electronegativity squared divided by twice chemical hardness.
Frustrated Lewis pair
A frustrated Lewis pair (FLP) is a Lewis acid and base prevented from forming an adduct, leaving both reactive; pairs famously cleave hydrogen without metals.
Fukui function
The Fukui function is a local reactivity descriptor of conceptual density functional theory, named for Kenichi Fukui, that locates the sites in a molecule most favorable for electrophilic or nucleophilic attack.
Gutmann donor number
The Gutmann donor number (DN, also called donicity) is an empirical measure of a solvent's Lewis basicity, introduced by Viktor Gutmann and widely used in electrochemistry.