Characterization of the bond between hydrogen and the non-nuclear attractor in anionic water clusters

Literature Information

Publication Date 2008-10-14
DOI 10.1039/B811028J
Impact Factor 3.676
Authors

Alexis Taylor, Russell Jaye Boyd


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Abstract

The bonding interaction between non-hydrogen-bonded (NHB) hydrogen atoms and the non-nuclear attractor (NNA) observed in cavity-bound anionic water clusters has been investigated using ab initio methods. The clusters range in size from four to ten water molecules and generally consist of several water molecules hydrogen-bonded in a ring, with two of these rings stacked such that the NHB hydrogen atoms are directed towards a central cavity. Analysis of the electron density using the theory of atoms in molecules yields information about the bonding interaction that cannot be obtained with conventional computational techniques. The results indicate that this novel interaction, Ha⋯NNA, is a weak, closed-shell interaction. Further analysis of the atomic properties of the NHB hydrogen atoms indicate that this novel bond cannot be classified as a hydrogen bond. On the basis of the results from the current investigation, this interaction is best described as a weak dipole-ion interaction between the positively charged NHB hydrogen atoms and the negatively charged NNA.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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