Journal ArticleDOI
On the nature of hydrogen bonds: an overview on computational studies and a word about patterns
TLDR
The results indicate that HB pattern and electron density determine the strength of the interaction and that "parallel" HB interactions are more stable than the "bifurcated" ones.Abstract:
The nature of hydrogen bond interactions (HB) is still today the subject of many discussions. We present an overview of computational methods and parameters (interaction energy, HB distance and radii, electron density topological parameters or orbital energies) required for an accurate description of HB systems. As well, we present the different correlations that have been found between these descriptors providing a global view of HB interactions. A synopsis of the different HBs reported in terms of their strength was presented. Considering the definitions of covalent and ionic bonds, HB interactions could occur between these two extremes. Thus, we look into some of the very strong HBs (LBHB, CAHB, RAHB) and some of the weak HBs (weak donors: C–H or weak acceptors: π systems). Subsequently, aspects such as cooperativity or solvation are examined. Finally, we present a study on multiple “parallel” and “bifurcated” HB systems. Our results indicate that HB pattern and electron density determine the strength of the interaction and that “parallel” HB interactions are more stable than the “bifurcated” ones.read more
Citations
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Journal ArticleDOI
Hydrogen bonding in ionic liquids
TL;DR: Using the applicability and extension of these parameters to describe and quantify the doubly ionic H-bond has been explored, and it is clear that doubly ionsicH-bonds cover the full range of weak through to very strong H- bonds.
Journal ArticleDOI
Tetrel bond–σ-hole bond as a preliminary stage of the SN2 reaction
TL;DR: Calculations were carried out on complexes of ZH4, ZFH3 and ZF4 (Z = C, Si and Ge) molecules with HCN, LiCN and Cl(-) species acting as Lewis bases through nitrogen centre or chlorine ion, finding the electron charge redistribution is the same as that of the SN2 reaction.
Journal ArticleDOI
Doubly ionic hydrogen bond interactions within the choline chloride-urea deep eutectic solvent.
TL;DR: The pairwise interactions of the constituent components of the choline chloride-urea DES are examined and it is found that the covalency of doubly ionic H-bonds can be greater than, or comparable with, neutral and ionic examples.
Journal ArticleDOI
On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations.
TL;DR: This work investigates the distance dependence of several types of intermolecular interactions, these are hydrogen bonds, stacking interactions, dispersion interactions, and X-H···π interactions.
Journal ArticleDOI
Hydrogen and halogen bonds are ruled by the same mechanisms.
TL;DR: Hydrogen and halogen bonds are compared on the basis of ab initio calculations performed for complexes linked through these interactions and the Quantum Theory of Atoms in Molecules and the Natural Bond Orbitals method are applied for a deeper understanding of the nature of interactions.
References
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