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• W2868776733 abstract "ABSTRACTThe so-called improper blue-shifting (BS) Hydrogen bond, characterising some small complexes, is theoretically investigated by first-principles calculations based on the Density Functional Theory. We compute structural, energetic, electronic and electrostatic properties not only of complexes with linear Hydrogen bonds but also of systems with multiple intermolecular contacts leading to the formation of ‘bifurcated’ or even ‘trifurcated’ Hydrogen bonds. In particular, Hydrogen bonds are characterised in terms of differential electron densities distributions and profiles, and of the shifts of the centres of Maximally localised Wannier Functions. The information from the latter quantities can be conveyed into simple geometric bonding parameters that are helpful in characterising the interatomic bonds. The effect of including dispersion corrections for describing BS Hydrogen bonds is also investigated. Our detailed comparison of the properties of systems with BS Hydrogen bonds to those of others, wher..." @default.
• W2868776733 created "2018-07-19" @default.
• W2868776733 creator A5055627903 @default.
• W2868776733 date "2018-07-11" @default.
• W2868776733 modified "2023-10-16" @default.
• W2868776733 title "Characterization of blue-shifting hydrogen bonds in small complexes" @default.
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• W2868776733 doi "https://doi.org/10.1080/00268976.2018.1496289" @default.
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