Quantitative approach to molecular interactions using the electronegativity equalization method

Abstract

An internally consistent approach for describing molecular interactions is presented, based on the electronegativity equalization method (EEM). The gas-Phase complexation of alkali-metal cations by water and ammonia is taken as an example. Charge reorganisation in the molecules due to the interaction with the cations can be accurately predicted and the complexation enthalpies can be estimated. Good correlations with experimental complexation enthalpies are found (the absolute values depend on the definition of ‘charge’).