Crystal diffraction energy8/22/2023 More recently, Metrangolo and co-workers (Metrangolo & Resnati, 2001 ▸ Metrangolo et al., 2005 ▸, 2006 ▸) introduced the concept of the ‘halogen bond’. C-H⋯O ( ca 5 kJ mol −1) and C-H⋯π, which can have energies as low as 0.2 kJ mol −1, imperceptibly merging into ‘unspecified’ van der Waals interactions. Later the concept of the ‘hydrogen bond’ was expanded, with substantial controversy (Bernstein, 2013 ▸), to include ‘weak’ hydrogen bonds, e.g. These bonds have energies of ca 20–40 kJ mol −1, while the strongest (charge-assisted or resonance-assisted) hydrogen bonds of ca 150 kJ mol −1 are comparable in energy with covalent bonds proper. The crucial role of such bonds in the structure of water (ice), proteins and DNA is well known. Originally, this term was applied only to D-H⋯ A interactions where both donor ( D) and acceptor ( A) were very electronegative atoms (O and N, but also F and Cl). The hydrogen bond is by far the most important and the most studied – in fact, this concept even predates (Moore & Winmill, 1912 ▸) the discovery of X-ray diffraction. Several chemically specific types of weak interactions are often singled out. All these forces are ubiquitous in all molecular crystals – and beyond, in amorphous solids, liquids and even gases. The latter, of course, are ‘weak’ only at or near the equilibrium intermolecular distances and increase exponentially when molecules are forced closer together under pressure, quickly becoming anything but weak. Physically, these weak interactions can be classified into Coulombic forces between (usually) not very polar species, the effects of mutual polarization between molecules (polarization forces), the dispersion (van der Waals) forces, and the forces of mutual repulsion between closed electron shells due to the Pauli exclusion principle. All along, the crystal needs to be seen in a dynamic, rather than static, way – from thermal vibrations to phase transformations to solid-state reactions. Both, in turn, must be stepping stones to understanding, predicting and (hopefully) engineering the properties of crystals. However, what makes crystal (and molecular) structures stable and drives chemical reactions and phase transitions, is not the geometry per se but free energy, which is not so easy to visualize. The all-too-common pitfall in a crystallographic paper is to make the discussion of geometrical details an end in itself. The theme of this issue is an integrated approach to weak interactions in crystals. The purpose of the present paper is much more modest: to draw attention to the recent fascinating developments in this field (while also briefly tracing their historical roots) and some unfinished business of the past which now can, and should, be reassessed – and, of course, to provide an introduction to the following research papers. Because it is these forces that hold together a molecular crystal, their study is almost synonymous with the science of organic crystal chemistry – and would require volumes to review. In the future, the wiki will be expanded with more specialized areas, written by people that specialize in these fields.In structural chemistry and crystallography, the term ‘weak interactions’ usually brackets together everything weaker than a single covalent bond or an electrostatic interaction between directly contacting fully charged ions of opposite sign ( i.e. Monte Carlo simulation of neutron instrumentation ( exercises)Īll topics includes written exercises and simulation exercises with hints to solutions.Elastic magnetic scattering ( exercises).Magnetic neutron scattering ( exercises).Scattering from lattice vibrations ( exercises).Quantum treatment of inelastic neutron scattering. ![]() ![]() Small angle neutron scattering, SANS ( exercises).Neutron sources and moderators ( exercises).Quantum treatment of elastic neutron scattering.Basics of neutron scattering ( exercises).The topics correspond to the chapters in the lecture notes Neutron Scattering: Theory, Instrumentation and Simulation by Kim Lefmann ( Nano- & eScience Centres, University of Copenhagen and ESS). This wiki about neutron scattering has a wide-branched tree-structure with many levels of sub-branches allowing for both a quick overview and specialization.
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