The advanced treatment of hydrogen bonding in quantum crystallography.
Hirshfeld atom refinement
X-ray constrained wavefunction fitting
electron density
hydrogen bonding
quantum crystallography
Journal
Journal of applied crystallography
ISSN: 0021-8898
Titre abrégé: J Appl Crystallogr
Pays: United States
ID NLM: 9876190
Informations de publication
Date de publication:
01 Jun 2021
01 Jun 2021
Historique:
received:
04
03
2020
accepted:
31
01
2021
entrez:
30
6
2021
pubmed:
1
7
2021
medline:
1
7
2021
Statut:
epublish
Résumé
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.
Identifiants
pubmed: 34188611
doi: 10.1107/S1600576721001126
pii: S1600576721001126
pmc: PMC8202034
doi:
Types de publication
Journal Article
Langues
eng
Pagination
718-729Informations de copyright
© Lorraine A. Malaspina et al. 2021.
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