Abstract
Abstract This paper intends to present applications of experimental charge density research in physics, chemistry and biology. It describes briefly most methods for modelling the charge density and calculating and analyzing derived properties (electrostatic potential, topological properties). These methods are illustrated through examples ranging from material science and coordination chemistry to biocrystallography, like the estimation of electrostatic energy in a zeolite-like material or the relation between electrostatic energy and spin density to macroscopic magnetic properties in a ferrimagnetic molecular material. The accurate structure and charge density of a coordination compound exhibiting LIESST effect is also described, together with an exemple of transferability of charge density methods to macromolecular science and protein crystallography.
Highlights
Due to its great success in chemistry, physics, material science, mineralogy and biology, small molecule crystallography appears more and more as a very powerful technique to solve structural problems [1] rather than a major scientific area
The “products” offered by crystallographers to non crystallographers seem to be so easy to use that many colleagues do believe that crystallography is not a science anymore; crystallography is a victim of its own success and many university professors do believe that crystallographic research cannot exist, in small molecule crystallography
Due to the new computing facilities, to modern technologies and to new X-ray sources, crystallography appears as a new science which brings much accurate information unattainable by other techniques
Summary
Due to its great success in chemistry, physics, material science, mineralogy and biology, small molecule crystallography appears more and more as a very powerful technique to solve structural problems [1] rather than a major scientific area. [2]), crystallography appears as a new science which brings much accurate information unattainable by other techniques. Modelling of valence charge density requires accurate Xray diffraction intensities [6, 9,10]. In the Kappa formalism [12], the estimation of the net atomic charge and of the expansion/ contraction of the perturbed valence density (spherical average) are described by: rasttatðrÞ 1⁄4 ractoreðrÞ þ Pvalj3ravtalðjrÞ ð1Þ where ractoreðrÞand ravtalðjrÞ are the spherically averaged core and valence electron densities of the free atom, calculated from the best available wave functions. Pval is the valence shell population and j is the expansion (j < 1) or contraction (j > 1) coefficient of the perturbed density
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