Download e-book for iPad: Advanced x-ray crystallography by Angelo Gavezzotti (auth.), Kari Rissanen (eds.)

By Angelo Gavezzotti (auth.), Kari Rissanen (eds.)

ISBN-10: 3642274064

ISBN-13: 9783642274060

ISBN-10: 3642274072

ISBN-13: 9783642274077

Computational reviews of Crystal constitution and Bonding, through Angelo Gavezzotti Cryo-Crystallography: Diffraction at Low Temperature and extra, by means of Piero Macchi High-Pressure Crystallography, by way of Malcolm I. McMahon Chemical X-Ray Photodiffraction: ideas, Examples, and views, via Panče Naumov Powder Diffraction Crystallography of Molecular Solids, through Kenneth D. M. Harris

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3: up to T ¼ 100 K the deviation is sufficiently small to conclude Fig. 3 Experimental heat capacities of benzene [11], Cv is obtained from observed Cp after subtracting the expansion work, computed using the experimentally determined bulk modulus. The Cv estimated from molecular translational and librational lattice modes (obtained from neutron diffraction ADP’s) is also plotted. Note that these external modes well reproduce the observed Cv up to ca. 100 K. Above this temperature the internal modes are active and Cv exceeds the classical limit of 3 kBT 40 P.

8 Calculated lattice energies and experimental heats of sublimation. Squares: atom–atom, circles: PIXEL results. 6 Chemical Bonds Versus “Approach Preferences” in Crystals The last sections have shown that the strength of chemical interactions can nowadays be evaluated rather easily and reliably, but is it possible, convenient, necessary, or indispensable to define a chemical bond in a general conceptual way, Computational Studies of Crystal Structure and Bonding 19 encompassing all cases of atomic linkage, from a gas-phase water molecule to a complex organometallic crystal?

3 Other Techniques . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 Cryo-Crystallographic Studies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 Crystal Structure Solution and Refinement . . . . . . . . . . . . . . . . . . . . . . 2 Accurate Electron Density . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 Phase Transitions and Polymorphism .

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Advanced x-ray crystallography by Angelo Gavezzotti (auth.), Kari Rissanen (eds.)


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