Download Electron Density and Chemical Bonding I: Experimental Charge by U. Flierler, D. Stalke (auth.), Dietmar Stalke (eds.) PDF

By U. Flierler, D. Stalke (auth.), Dietmar Stalke (eds.)

D. Stalke, U. Flierler: greater than simply Distances from Electron Density Studies.-

A.O. Madsen: Modeling and research of Hydrogen Atoms.-

B.B. Iversen/J. Overgaard: cost Density tools in Hydrogen Bond Studies.-

U. Flierler, D. Stalke: a few major team Chemical Perceptions within the mild of Experimental cost Density Investigations.-

D. Leusser: digital constitution and Chemical houses of Lithium Organics noticeable during the Glasses of cost Density.-

L. J. Farrugia, P. Macchi: Bond Orders in Metal–Metal Interactions via Electron Density Analysis.-

W. Scherer, V. Herz, Ch. Hauf: at the Nature of β-Agostic Interactions: A comparability among the Molecular Orbital and cost Density Picture.

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Extra info for Electron Density and Chemical Bonding I: Experimental Charge Density Studies

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32 38 39 40 41 42 47 48 Abbreviations ADP BCP DFT HF IAM MSD PES SDS Anisotropic displacement parameter Bond critical point Density functional theory Hartree–Fock Independent atom model Mean square displacement Potential energy surface Scattering factor for hydrogen by Stewart, Davidson, and Simpson 1 Introduction The properties of hydrogen atoms have attracted crystallographers for many years, because of the importance of hydrogen bonding in virtually all areas of organic chemistry and structural biology.

1 Strong Hydrogen Bonds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 EFGs at the H Nuclei . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 Molecular Interactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 Outlook . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

Experimental charge densities can also be studied using maximum entropy methods. Some recent developments are described by Netzel et al. [7, 8]. , there is no attempt to deconvolute dynamic effects from a static electron density model, and thereby one of the major challenges of the multipole model is avoided. The MEM method and the studies of thermally averaged charge densities are very interesting but out of the scope of the present review that deals with the deconvolution of the thermal motion of hydrogen atoms from the thermally averaged charge density.

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