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Further Validation of Quantum Crystallography Approaches
Quantum crystallography is a fast-developing multidisciplinary area of crystallography. In this work, we analyse the influence of different charge density models (i.e., the multipole model (MM), Hirshfeld atom refinement (HAR), and the transferable aspherical atom model (TAAM)), modelling of the the...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8233966/ https://www.ncbi.nlm.nih.gov/pubmed/34207308 http://dx.doi.org/10.3390/molecules26123730 |
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author | Wanat, Monika Malinska, Maura Hoser, Anna A. Woźniak, Krzysztof |
author_facet | Wanat, Monika Malinska, Maura Hoser, Anna A. Woźniak, Krzysztof |
author_sort | Wanat, Monika |
collection | PubMed |
description | Quantum crystallography is a fast-developing multidisciplinary area of crystallography. In this work, we analyse the influence of different charge density models (i.e., the multipole model (MM), Hirshfeld atom refinement (HAR), and the transferable aspherical atom model (TAAM)), modelling of the thermal motion of hydrogen atoms (anisotropic, isotropic, and with the aid of SHADE or NoMoRe), and the type of radiation used (Mo Kα and Cu Kα) on the final results. To achieve this aim, we performed a series of refinements against X-ray diffraction data for three model compounds and compared their final structures, geometries, shapes of ADPs, and charge density distributions. Our results were also supported by theoretical calculations that enabled comparisons of the lattice energies of these structures. It appears that geometrical parameters are better described (closer to the neutron values) when HAR is used; however, bonds to H atoms more closely match neutron values after MM or TAAM refinement. Our analysis shows the superiority of the NoMoRe method in the description of H-atom ADPs. Moreover, the shapes of the ADPs of H atoms, as well as their electron density distributions, were better described with low-resolution Cu Kα data in comparison to low-resolution Mo Kα data. |
format | Online Article Text |
id | pubmed-8233966 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-82339662021-06-27 Further Validation of Quantum Crystallography Approaches Wanat, Monika Malinska, Maura Hoser, Anna A. Woźniak, Krzysztof Molecules Article Quantum crystallography is a fast-developing multidisciplinary area of crystallography. In this work, we analyse the influence of different charge density models (i.e., the multipole model (MM), Hirshfeld atom refinement (HAR), and the transferable aspherical atom model (TAAM)), modelling of the thermal motion of hydrogen atoms (anisotropic, isotropic, and with the aid of SHADE or NoMoRe), and the type of radiation used (Mo Kα and Cu Kα) on the final results. To achieve this aim, we performed a series of refinements against X-ray diffraction data for three model compounds and compared their final structures, geometries, shapes of ADPs, and charge density distributions. Our results were also supported by theoretical calculations that enabled comparisons of the lattice energies of these structures. It appears that geometrical parameters are better described (closer to the neutron values) when HAR is used; however, bonds to H atoms more closely match neutron values after MM or TAAM refinement. Our analysis shows the superiority of the NoMoRe method in the description of H-atom ADPs. Moreover, the shapes of the ADPs of H atoms, as well as their electron density distributions, were better described with low-resolution Cu Kα data in comparison to low-resolution Mo Kα data. MDPI 2021-06-18 /pmc/articles/PMC8233966/ /pubmed/34207308 http://dx.doi.org/10.3390/molecules26123730 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Wanat, Monika Malinska, Maura Hoser, Anna A. Woźniak, Krzysztof Further Validation of Quantum Crystallography Approaches |
title | Further Validation of Quantum Crystallography Approaches |
title_full | Further Validation of Quantum Crystallography Approaches |
title_fullStr | Further Validation of Quantum Crystallography Approaches |
title_full_unstemmed | Further Validation of Quantum Crystallography Approaches |
title_short | Further Validation of Quantum Crystallography Approaches |
title_sort | further validation of quantum crystallography approaches |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8233966/ https://www.ncbi.nlm.nih.gov/pubmed/34207308 http://dx.doi.org/10.3390/molecules26123730 |
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