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Journal Articles Journal of Applied Crystallography Year : 2021

The advanced treatment of hydrogen bonding in quantum crystallography

Abstract

Although hydrogen bonding is one of the most important motifs in chemistry and biology, H-atom parameters are especially problematic to refine against X-ray diffraction data. New developments in quantum crystallography offer a remedy. This article reports how hydrogen bonds are treated in three different quantum-crystallographic methods: Hirshfeld atom refinement (HAR), HAR coupled to extremely localized molecular orbitals and X-ray wavefunction refinement. Three different compound classes that form strong intra-or intermolecular hydrogen bonds are used as test cases: hydrogen maleates, the tripeptide l-alanyl-glycyl-l-alanine co-crystallized with water, and xylitol. The differences in the quantum-mechanical electron densities underlying all the used methods are analysed, as well as how these differences impact on the refinement results.
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Dates and versions

hal-03203062 , version 1 (20-04-2021)

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Lorraine A. Malaspina, Alessandro Genoni, Dylan Jayatilaka, Michael J Turner, Kunihisa Sugimoto, et al.. The advanced treatment of hydrogen bonding in quantum crystallography. Journal of Applied Crystallography, 2021, 54 (3), ⟨10.1107/s1600576721001126⟩. ⟨hal-03203062⟩
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