Molecular Electrostatic Properties from X-Ray Diffraction Data

  • Tibor Koritsánszky


Since its discovery, X-ray diffraction has been developed into the most powerful experimental technique of structural research. Characteristic of its recent advances is the increase in resolution and accuracy, which makes it possible to study supermolecular structures on the one hand, and to gain information on small molecules at the electronic level, on the other hand. The phenomenon of X-ray scattering by crystals served as one of the fundamental experimental foundations for the development of quantum mechanics, based on which a new discipline has emerged and taken an important part of today’s chemistry. This is computational chemistry with the main goal of providing relations between energy, structure and chemical behavior of molecules. The link between these physical observables is provided by the wavefunction occurring as a by-product of the numerical procedure of solving stationary Schrödinger equations. The technical problem of approximating molecular wavefunctions has been connected from the beginning with the theoretical problem of interpreting them. These efforts led to the development of the molecular orbital theory which has found steady use in modelling chemical events. The larger the system considered, the less feasible this method becomes and the stronger the demand is for an approach that can bypass the calculation of the wavefunction. The corresponding theorem is by Hohenberg and Kohn1 who proved that the ground state energy is a unique functional of the electron density (ED). It gives a theoretical basis for relating properties of chemical interest to each other through an observable property, the charge density. The subjects of the first part of this chapter are the distribution of charge and its fundamental properties in characterizing a molecular system.


Bond Critical Point Multipole Moment Multipole Expansion Cyclopropane Ring Bond Path 
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Copyright information

© Springer Science+Business Media New York 1996

Authors and Affiliations

  • Tibor Koritsánszky
    • 1
  1. 1.Institute for CrystallographyFree University BerlinBerlinGermany

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