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Validation of X-ray Wavefunction Refinement

Autor
Grabowsky, Simon
Woińska, Magdalena
Dominiak, Paulina
Jayatilaka, Dylan
Dittrich, Birger
Woźniak, Krzysztof
Flaig, Ralf
Luger, Peter
Data publikacji
2017
Abstrakt (EN)

In this work, the quality of the electron density in crystals reconstructed by the multipolar model (MM) and by X-ray wavefunction refinement (XWR) is tested on a set of high-resolution X-ray diffraction data sets of four amino acids and six tripeptides. It results in the first thorough validation of XWR. Agreement statistics, figures of merit, residual- and deformation-density maps, as well as atomic displacement parameters are used to measure the quality of the reconstruction relative to the measured structure factors. Topological analysis of the reconstructed density is carried out to obtain atomic and bond-topological properties, which are subsequently compared to the values derived from benchmarking periodic DFT geometry optimizations. XWR is simultaneously in better agreement than the MM with both benchmarking theory and the measured diffraction pattern. In particular, the obvious problems with the description of polar bonds in the MM are significantly reduced by using XWR. Similarly, modeling of electron density in the vicinity of hydrogen atoms with XWR is visibly improved.

Słowa kluczowe EN
amino acids
electron density
quantum chemistry
quantum crystallography
X-ray diffraction
Dyscyplina PBN
nauki chemiczne
Czasopismo
ChemPhysChem
Tom
18
Zeszyt
23
Strony od-do
3334-3351
ISSN
1439-4235
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