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Hydrogen bonds – on the move
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2017 (English)Conference paper, Oral presentation with published abstract (Refereed)
Abstract [en]

Hydrogen bonds are quite special bonds: they are strong enough to significantly modify a molecule’s properties and hold it in place in a structure, yet weak enough to be distorted or broken fairly easily by an external stimulus, an incoming reactant or a by-passing molecule. Thus, its place between the strong normal chemical bonds and the weakest van der Waals interactions makes the H-bond a very versatile and useful actor – as demonstrated by nature in numerous examples from Biology to Materials Science.

This functional diversity is a unique and important feature, and an opportunity, but also a challenge since no controlled use of the remarkable properties of H-bonds can be achieved without a thorough understanding of their multi-functionality. Here computational approaches at a range of time and length scales can be of immense help as they provide results of unmatched detail, as well as the needed atomic-level understanding ‒ if the computational models and methods are accurate and realistic enough. Many such efforts can be found in the literature.*)  At the same time, new powerful experimental characterization techniques emerge and new infrastructures are under development in Europe. The interplay between experiment and theory is becoming even more compelling as the dimensions of experimental and computational targets approach each other. **)

 

*)  Some published [1,2,3] and unpublished examples of our own efforts here for H-bonded systems (solutions, solids, surfaces) will also be mentioned.

*) Here I will also inform about new European initiatives on this topic such as the European Materials Modelling Council.

 

 

References

 

[1] The vibrating hydroxide ion in water  (Perspectives article), K. Hermansson, Ph.A. Bopp, D. Spångberg, Lj. Pejov, I. Bako, P. D. Mitev; Chemical Physics Letters 514, (2011), 1.

[2] H-bond and Electric Field Correlations for Water in Highly Hydrated Crystals (invited), A. Sen, P. Mitev, A. Eriksson, K. Hermansson, Int. J. Quantum Chemistry 116, (2016), 57.

[3] Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001), G. G. Kebede, D. Spångberg, P.D. Mitev, P. Broqvist, and K.Hermansson, J. Chem. Phys. 146, (2017), 064703.

Place, publisher, year, edition, pages
2017.
National Category
Inorganic Chemistry Materials Chemistry Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-338371OAI: oai:DiVA.org:uu-338371DiVA: diva2:1171958
Conference
HBOND2017, 10-14 Sept, Jyväskylä, Finland
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-08

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