Journal ArticleDOI
The hydrogen bond in the solid state.
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TLDR
The hydrogen bond is the most important of all directional intermolecular interactions, operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological.Abstract:
The hydrogen bond is the most important of all directional intermolecular interactions. It is operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological. Research into hydrogen bonds experienced a stagnant period in the 1980s, but re-opened around 1990, and has been in rapid development since then. In terms of modern concepts, the hydrogen bond is understood as a very broad phenomenon, and it is accepted that there are open borders to other effects. There are dozens of different types of X-H.A hydrogen bonds that occur commonly in the condensed phases, and in addition there are innumerable less common ones. Dissociation energies span more than two orders of magnitude (about 0.2-40 kcal mol(-1)). Within this range, the nature of the interaction is not constant, but its electrostatic, covalent, and dispersion contributions vary in their relative weights. The hydrogen bond has broad transition regions that merge continuously with the covalent bond, the van der Waals interaction, the ionic interaction, and also the cation-pi interaction. All hydrogen bonds can be considered as incipient proton transfer reactions, and for strong hydrogen bonds, this reaction can be in a very advanced state. In this review, a coherent survey is given on all these matters.read more
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Fingerprinting intermolecular interactions in molecular crystals
TL;DR: In this paper, a two-dimensional mapping of the Hirshfeld surfaces of a molecular molecule is presented, which summarizes quantitatively the nature and type of intermolecular interaction experienced by a molecule in the bulk, and presents it in a convenient graphical format.
Journal ArticleDOI
Proton-Coupled Electron Transfer
David R. Weinberg,Christopher J. Gagliardi,Jonathan F. Hull,Christine Fecenko Murphy,Caleb A. Kent,Brittany C. Westlake,Amit Paul,Daniel H. Ess,Dewey G. McCafferty,Thomas J. Meyer +9 more
TL;DR: Proton-coupled electron transfer is an important mechanism for charge transfer in a wide variety of systems including biology- and materials-oriented venues and several are reviewed.
Journal ArticleDOI
Novel tools for visualizing and exploring intermolecular interactions in molecular crystals.
TL;DR: A new way of exploring packing modes and intermolecular interactions in molecular crystals is described, using Hirshfeld surfaces to partition crystal space, using identifiable patterns of interaction between small molecules to rationalize the often complex mix of interactions displayed by large molecules.
Journal ArticleDOI
Structure and nanostructure in ionic liquids.
Journal ArticleDOI
Asymmetric catalysis by chiral hydrogen-bond donors.
Mark S. Taylor,Eric N. Jacobsen +1 more
TL;DR: This review documents the structural and mechanistic features that contribute to high enantioselectivity in hydrogen-bond-mediated catalytic processes in small-molecule, synthetic catalyst systems.
References
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Donor and acceptor strengths in C–H···O hydrogen bonds quantified from crystallographic data of small solvent molecules
TL;DR: The influence of donor and acceptor strengths on mean distances in C-H···O hydrogen bonds is quantified in a crystallographic database study as mentioned in this paper, where small solvent molecules are used as donors, which are cocrystallized in organic and organometallic crystals.
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Ab initio study of the potential energy surface of CH4‐H2O
TL;DR: In this article, the potential energy surface of CH4-H2O is calculated through the fourth-order Mo/ller-Plesset perturbation theory, where the extended basis sets are augmented by bond functions which simulate the effects of high-symmetry polarization functions.
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Properties of Atoms in Molecules: Atoms Forming Molecules
TL;DR: In this article, the evolution of the electron densities of two separated atoms into an equilibrium molecular distribution was studied in terms of the properties of the density at the bond critical point and the shape of the interatomic surface.
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Intermolecular N–H⋯O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups
TL;DR: In this article, the crystal structures of seven compounds forming intermolecular N--H..-O hydrogen bonds connected by 7r-conjugated systems are reported: (1) 2-methyl-Nphenylprop-2-enamide; (2) 2.05 A.
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Hydrogen-bond geometry and its isotope effect in crystals with OHO bonds—revisited
TL;DR: In this paper, the O −H vs O −O correlation in OHO hydrogen bonds is reviewed based on the development during these twenty years and the geometric isotope effect Δ R is revised including the new data.