By Dario Braga, Fabrizia Grepioni

Content material:
Chapter 1.1 Supramolecular Interactions: lively issues (pages 1–24): Angelo Gavezzotti
Chapter 1.2 figuring out the character of the Intermolecular Interactions in Molecular Crystals. A Theoretical standpoint (pages 25–57): Juan J. Novoa, Emiliana D'Oria and Maria A. Carvajal
Chapter 1.3 Networks, Topologies, and Entanglements (pages 58–85): Lucia Carlucci, Gianfranco Ciani and Davide M. Proserpio
Chapter 2.1 Prediction of Reactivity in Solid?State Chemistry (pages 87–148): Gerd Kaupp
Chapter 2.2 Making Crystals through Reacting Crystals (pages 149–175): Fumio Toda
Chapter 2.3 Making Crystals by means of Reactions in Crystals. Supramolecular techniques to Crystal?to?Crystal variations inside of Molecular Co?Crystals (pages 176–192): Tomislav Friscic and Leonard R. MacGillivray
Chapter 2.4 Making Coordination Frameworks (pages 193–208): Neil R. Champness
Chapter 2.5 meeting of Molecular Solids through Non?covalent Interactions (pages 209–240): Christer B. Aakeroy and Nate Schultheiss
Chapter 3.1 Diffraction stories in Crystal Engineering (pages 241–265): Guillermo Minguez Espallargas and Lee Brammer
Chapter 3.2 reliable nation NMR (pages 266–292): Roberto Gobetto
Chapter 3.3 Crystal Polymorphism: demanding situations on the Crossroads of technology and know-how (pages 293–314): Dario Braga and Joel Bernstein
Chapter 3.4 Nanoporosity, fuel garage, fuel Sensing (pages 315–339): Satoshi Takamizawa

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Extra resources for Making Crystals by Design: Methods, Techniques and Applications

Example text

4 Free Energy enthalpies of crystals from measurements of their SVP. The latter measurement is however a difficult one, because these pressures are of the order of 10–5 to 10–10 bar. Uncertainties on measured sublimation enthalpies are never smaller than 5–10 kJ mol–1, and this should be kept in mind when using these numbers to calibrate intermolecular potentials. Free energies can be simulated by the so-called free energy perturbation or thermodynamic integration methods. While, in principle, more revealing than enthalpy-based simulations, free energy simulations have a number of shortcomings.

Quite similar results are obtained by high-level ab initio calculations including electron correlation. g. the aromatics) and ð-electron clouds of benzenoid rings. Of even lesser importance are most C–H···O or C–H···N type interactions, worth just a few kJ mol–1, while other interactions (like Cl···Cl contacts, often invoked as important in crystal structures) are uninfluential. 3 shows that only the hydrogen bond has a relatively narrow width, corresponding to a really competitive binding power.

1) in order to reproduce the main trends obtained in accurate calculations. Here we describe those presently thought to be most reliable. 2) where K is a proportionality constant that depends on the specific interacting molecules. 3) Its exponential behavior makes this term the dominant one when short atom–atom distances between the interacting molecules are produced. Consequently, this term prevents molecules from getting closer than some limiting distance; this is the physical principle behind the hard-sphere model and Kitaigorodsky’s close-packing principles [2].

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