Electronic deformation density

G. Will, Electron Deformation Density in Titanium Diboride Chemical Bonding in TiB2, Jour. Sol. St. Chem., 177, 628 (2004). 

Fig. 11.1. Oxalic acid dihydrate. Electron deformation-density distribution a Multipole model density calculated in the plane of the oxalic acid molecule b Multipole model density calculated in the plane of the water molecule...

Some of the carbyne complexes are particularly suitable for a precise determination of the chemical bonds. Their molecular and crystal structures possess high symmetry [1,2]. The molecules themselves are placed on high symmetrical sites in the crystal. In addition, big single crystals of some complexes can be obtained. These conditions are very favorable for electron deformation density studies and for other physical techniques such as polarised Raman spectroscopy in order to understand the nature of the chemical bonds existing in this class of compounds. It is also possible to compare these experimental results with ab iniV/o calculations. This paper relates some results of these studies, essentially focused on the conjugation effect of carbynes. 

The conjugation effect as seen by electron deformation density in phenyl carbyne (IV). 

The electron deformation density (EDD) of I and II was calculated by numerical integration in direct space on the basis of the multipole model. 

Souda R, Yamamoto K, Hayami W, Aizawa T, Ishizawa Y (1994) Bond ionicity of alkaline earth oxides studied by low-energy D+ scattering. Phys Rev B Condens Matter 50 4733-4738 Spasojevicde-Bire A, Kiat JM (1997) Electron deformation density smdies of perovskite compoimds. Ferroelectrics 199 143-158... 

Operators. - M. Grodzicki The Concept of the Chemical Bond in Solids. - E, Kraka, D. Cremer Chemical Implication of Local Features of the Electron Density Distribution. - A. A. Low, M. B. Hall Electron Deformation Densities and Chemical Bonding in Transition Metal... 

Fig. 3.7. (a) Ab initio self-consistent Held calculated electron deformation density distribution of trans [(it -CjHslFelCOljlj in the plane containing the iron-iron axis and the bridging carbonyl ligand. The contour interval is -200e/nm and the dashed contours correspond to negative deformation and the solid contours correspond to zero and positive deformation density (b) experimental electron deformation density distribution derived from X-N calculations. The contour interval is — lOOe/nm . (From Bbnard, 1982.)... 

Spasojevicde-Bire, A., and J.M. Kiat. 1997. Electron deformation density studies of perovskite compounds. Ferroelectrics 199 143-158. 

Neutron diffraction can be used to calculate electron deformation densities. This is achieved by making use of the fact that X-rays are diffracted by electron clouds and neutrons by nuclei. Thus, performing Fourier S5mthesis using the function yF ... 

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