Chapter

Modern Charge-Density Analysis

pp 387-433

Date:

Intermolecular Interaction Energies from Experimental Charge Density Studies

  • Paulina M. DominiakAffiliated withDepartment of Chemistry, University of Warsaw Email author 
  • , Enrique EspinosaAffiliated withCRM2, CNRS and Nancy-University Email author 
  • , János G. ÁngyánAffiliated withCRM2, CNRS and Nancy-University Email author 

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Abstract

The estimation of intermolecular interaction energies from experimental charge densities, obtained by high resolution X-ray crystallographic measurements, is overviewed. Two main approaches are explored: one based on the conventional theory of intermolecular forces and using the charge density functions directly to deduce electrostatic and possibly other contributions of the total interaction energy, and another involving the characterization of interaction strengths from local properties determined at critical points in the total electron density.