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The Volumetric Source Function: Looking Inside van der Waals Interactions
The study of van der Waals interactions plays a central role in the understanding of bonding across a range of biological, chemical and physical phenomena. The presence of van der Waals interactions can be identified through analysis of the reduced density gradient, a fundamental parameter at the co...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7210285/ https://www.ncbi.nlm.nih.gov/pubmed/32385337 http://dx.doi.org/10.1038/s41598-020-64261-4 |
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author | Tantardini, Christian Michalchuk, Adam A. L. Samtsevich, Artem Rota, Carlo Kvashnin, Alexander G. |
author_facet | Tantardini, Christian Michalchuk, Adam A. L. Samtsevich, Artem Rota, Carlo Kvashnin, Alexander G. |
author_sort | Tantardini, Christian |
collection | PubMed |
description | The study of van der Waals interactions plays a central role in the understanding of bonding across a range of biological, chemical and physical phenomena. The presence of van der Waals interactions can be identified through analysis of the reduced density gradient, a fundamental parameter at the core of Density Functional Theory. An extension of Bader’s Quantum Theory of Atoms in Molecules is developed here through combination with the analysis of the reduced density gradient. Through this development, a new quantum chemical topological tool is presented: the volumetric source function. This technique allows insight into the atomic composition of van der Waals interactions, offering the first route towards applying the highly successful source function to these disperse interactions. A new algorithm has been implemented in the open-source code, CRITIC2, and tested on acetone, adipic and maleic acids molecular crystals, each stabilized by van der Waals interactions. This novel technique for studying van der Waals interactions at an atomic level offers unprecedented opportunities in the fundamental study of intermolecular interactions and molecular design for crystal engineering, drug design and bio-macromolecular processes. |
format | Online Article Text |
id | pubmed-7210285 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-72102852020-05-15 The Volumetric Source Function: Looking Inside van der Waals Interactions Tantardini, Christian Michalchuk, Adam A. L. Samtsevich, Artem Rota, Carlo Kvashnin, Alexander G. Sci Rep Article The study of van der Waals interactions plays a central role in the understanding of bonding across a range of biological, chemical and physical phenomena. The presence of van der Waals interactions can be identified through analysis of the reduced density gradient, a fundamental parameter at the core of Density Functional Theory. An extension of Bader’s Quantum Theory of Atoms in Molecules is developed here through combination with the analysis of the reduced density gradient. Through this development, a new quantum chemical topological tool is presented: the volumetric source function. This technique allows insight into the atomic composition of van der Waals interactions, offering the first route towards applying the highly successful source function to these disperse interactions. A new algorithm has been implemented in the open-source code, CRITIC2, and tested on acetone, adipic and maleic acids molecular crystals, each stabilized by van der Waals interactions. This novel technique for studying van der Waals interactions at an atomic level offers unprecedented opportunities in the fundamental study of intermolecular interactions and molecular design for crystal engineering, drug design and bio-macromolecular processes. Nature Publishing Group UK 2020-05-08 /pmc/articles/PMC7210285/ /pubmed/32385337 http://dx.doi.org/10.1038/s41598-020-64261-4 Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Tantardini, Christian Michalchuk, Adam A. L. Samtsevich, Artem Rota, Carlo Kvashnin, Alexander G. The Volumetric Source Function: Looking Inside van der Waals Interactions |
title | The Volumetric Source Function: Looking Inside van der Waals Interactions |
title_full | The Volumetric Source Function: Looking Inside van der Waals Interactions |
title_fullStr | The Volumetric Source Function: Looking Inside van der Waals Interactions |
title_full_unstemmed | The Volumetric Source Function: Looking Inside van der Waals Interactions |
title_short | The Volumetric Source Function: Looking Inside van der Waals Interactions |
title_sort | volumetric source function: looking inside van der waals interactions |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7210285/ https://www.ncbi.nlm.nih.gov/pubmed/32385337 http://dx.doi.org/10.1038/s41598-020-64261-4 |
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