Electronegativity Equalization and Solid State Chemistry of Zeolites

摘要: Abstract The rigorous basis of the “electronegativity” concept and “electronegativity equalization” is outlined in terms density functional theory. Within this framework, “effective” electronegativity an atom a molecule can be defined: its dependence on atomic charge differs from isolated-atom depends furthermore external potential due to environment. Its equalization yields significant chemical information (atomic partial charges average system). Applications solid state study molecular interactions are straightforward provide new general lines thought for qualitatively quantitatively understanding zeolite chemistry catalysis. Empirical formalisms developed past based electronegativities tested their merit: they still provide, within certain limits, guidelines experimentalist.