On the nature of hydrogen bonds: an overview on computational studies and a word about patterns‡

Literature Information

Publication Date 2007-02-23
DOI 10.1039/B618225A
Impact Factor 3.676
Authors

Isabel Rozas


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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