Download Making Crystals by Design: Methods, Techniques and by Dario Braga, Fabrizia Grepioni PDF

By Dario Braga, Fabrizia Grepioni

Content material:
Chapter 1.1 Supramolecular Interactions: vigorous concerns (pages 1–24): Angelo Gavezzotti
Chapter 1.2 figuring out the character of the Intermolecular Interactions in Molecular Crystals. A Theoretical point of view (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 by means of Reacting Crystals (pages 149–175): Fumio Toda
Chapter 2.3 Making Crystals by way of Reactions in Crystals. Supramolecular techniques to Crystal?to?Crystal ameliorations 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 strong country NMR (pages 266–292): Roberto Gobetto
Chapter 3.3 Crystal Polymorphism: demanding situations on the Crossroads of technological know-how and expertise (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 info for Making Crystals by Design: Methods, Techniques and Applications

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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. All other interactions merge into a highly stretchable continuum of energies and forces, so that their use for prediction and control of molecular recognition is very problematic and must be carefully justified in each instance [20].

It was found that the electron density computed using the promolecule model and the real electron density present different bond critical points in four of the 19 bond critical points. This example also illustrates the power of an AIM analysis in the search for bonds in complex aggregates. The quest for (3,–1) bond critical points in a complex or crystal is nowadays carried out not only using computed electron densities, but also using experimental ones [21]. 4 View along the a axis of one of the planes of the NANQUO02 crystal, the crystal of the 3,4-bis(dimethylamino)-3cyclobutene-1,2-dione.

The change in free energy ˜G drives all chemical processes, including bond formation and rearrangement. ˜G = ˜H + T˜S, where H is the enthalpy, T the absolute temperature and S the entropy; of these two terms, ˜H is usually the most important). The change in enthalpy of the system can be written as ˜U + P˜V, where ˜U, the change in internal energy of the system, is the dominant term, whose value is associated to the interaction energy of the parts that constitute the system. The dominant components of this interaction energy are just the energy of the bonds, either intra- or intermolecular.

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