Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions

The Charge-Displacement (CD) analysis has proven to be a powerful tool for a quantitative characterization of the electron-density flow occurring upon chemical bonding along a suitably chosen interaction axis. In several classes of interesting intermolecular interactions, however, an interaction axi...

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Autores principales:	Luca Sagresti, Sergio Rampino
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	electron density chemical bonding intermolecular interactions charge displacement curvilinear interaction paths Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/42244a4a011b4692876ea6e63038a15a
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spelling	oai:doaj.org-article:42244a4a011b4692876ea6e63038a15a2021-11-11T18:25:56ZCharge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions10.3390/molecules262164091420-3049https://doaj.org/article/42244a4a011b4692876ea6e63038a15a2021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6409https://doaj.org/toc/1420-3049The Charge-Displacement (CD) analysis has proven to be a powerful tool for a quantitative characterization of the electron-density flow occurring upon chemical bonding along a suitably chosen interaction axis. In several classes of interesting intermolecular interactions, however, an interaction axis cannot be straightforwardly defined, and the CD analysis loses consistency and usefulness. In this article, we propose a general, flexible reformulation of the CD analysis capable of providing a quantitative view of the charge displacement along custom curvilinear paths. The new scheme naturally reduces to ordinary CD analysis if the path is chosen to be a straight line. An implementation based on a discrete sampling of the electron densities and a Voronoi space partitioning is described and shown in action on two test cases of a metal-carbonyl and a pyridine-ammonia complex.Luca SagrestiSergio RampinoMDPI AGarticleelectron densitychemical bondingintermolecular interactionscharge displacementcurvilinear interaction pathsOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6409, p 6409 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	electron density chemical bonding intermolecular interactions charge displacement curvilinear interaction paths Organic chemistry QD241-441
spellingShingle	electron density chemical bonding intermolecular interactions charge displacement curvilinear interaction paths Organic chemistry QD241-441 Luca Sagresti Sergio Rampino Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions
description	The Charge-Displacement (CD) analysis has proven to be a powerful tool for a quantitative characterization of the electron-density flow occurring upon chemical bonding along a suitably chosen interaction axis. In several classes of interesting intermolecular interactions, however, an interaction axis cannot be straightforwardly defined, and the CD analysis loses consistency and usefulness. In this article, we propose a general, flexible reformulation of the CD analysis capable of providing a quantitative view of the charge displacement along custom curvilinear paths. The new scheme naturally reduces to ordinary CD analysis if the path is chosen to be a straight line. An implementation based on a discrete sampling of the electron densities and a Voronoi space partitioning is described and shown in action on two test cases of a metal-carbonyl and a pyridine-ammonia complex.
format	article
author	Luca Sagresti Sergio Rampino
author_facet	Luca Sagresti Sergio Rampino
author_sort	Luca Sagresti
title	Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions
title_short	Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions
title_full	Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions
title_fullStr	Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions
title_full_unstemmed	Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions
title_sort	charge-flow profiles along curvilinear paths: a flexible scheme for the analysis of charge displacement upon intermolecular interactions
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/42244a4a011b4692876ea6e63038a15a
work_keys_str_mv	AT lucasagresti chargeflowprofilesalongcurvilinearpathsaflexibleschemefortheanalysisofchargedisplacementuponintermolecularinteractions AT sergiorampino chargeflowprofilesalongcurvilinearpathsaflexibleschemefortheanalysisofchargedisplacementuponintermolecularinteractions
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Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions

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