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Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules

The electric dipole–magnetic dipole polarizability tensor [Formula: see text] , introduced to interpret the optical activity of chiral molecules, has been expressed in terms of a series of density functions [Formula: see text] , which can be integrated all over the three-dimensional space to evaluat...

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Autores principales: Summa, Francesco Ferdinando, Monaco, Guglielmo, Zanasi, Riccardo, Pelloni, Stefano, Lazzeretti, Paolo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8304846/
https://www.ncbi.nlm.nih.gov/pubmed/34299470
http://dx.doi.org/10.3390/molecules26144195
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author Summa, Francesco Ferdinando
Monaco, Guglielmo
Zanasi, Riccardo
Pelloni, Stefano
Lazzeretti, Paolo
author_facet Summa, Francesco Ferdinando
Monaco, Guglielmo
Zanasi, Riccardo
Pelloni, Stefano
Lazzeretti, Paolo
author_sort Summa, Francesco Ferdinando
collection PubMed
description The electric dipole–magnetic dipole polarizability tensor [Formula: see text] , introduced to interpret the optical activity of chiral molecules, has been expressed in terms of a series of density functions [Formula: see text] , which can be integrated all over the three-dimensional space to evaluate components [Formula: see text] and trace [Formula: see text]. A computational approach to [Formula: see text] , based on frequency-dependent electronic current densities induced by monochromatic light shining on a probe molecule, has been developed. The dependence of [Formula: see text] on the origin of the coordinate system has been investigated in connection with the corresponding change of [Formula: see text]. It is shown that only the trace [Formula: see text] of the density function defined via dynamic current density evaluated using the continuous translation of the origin of the coordinate system is invariant of the origin. Accordingly, this function is recommended as a tool that is quite useful for determining the molecular domains that determine optical activity to a major extent. A series of computations on the hydrogen peroxide molecule, for a number of different HO–OH dihedral angles, is shown to provide a pictorial documentation of the proposed method.
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spelling pubmed-83048462021-07-25 Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules Summa, Francesco Ferdinando Monaco, Guglielmo Zanasi, Riccardo Pelloni, Stefano Lazzeretti, Paolo Molecules Article The electric dipole–magnetic dipole polarizability tensor [Formula: see text] , introduced to interpret the optical activity of chiral molecules, has been expressed in terms of a series of density functions [Formula: see text] , which can be integrated all over the three-dimensional space to evaluate components [Formula: see text] and trace [Formula: see text]. A computational approach to [Formula: see text] , based on frequency-dependent electronic current densities induced by monochromatic light shining on a probe molecule, has been developed. The dependence of [Formula: see text] on the origin of the coordinate system has been investigated in connection with the corresponding change of [Formula: see text]. It is shown that only the trace [Formula: see text] of the density function defined via dynamic current density evaluated using the continuous translation of the origin of the coordinate system is invariant of the origin. Accordingly, this function is recommended as a tool that is quite useful for determining the molecular domains that determine optical activity to a major extent. A series of computations on the hydrogen peroxide molecule, for a number of different HO–OH dihedral angles, is shown to provide a pictorial documentation of the proposed method. MDPI 2021-07-10 /pmc/articles/PMC8304846/ /pubmed/34299470 http://dx.doi.org/10.3390/molecules26144195 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
Summa, Francesco Ferdinando
Monaco, Guglielmo
Zanasi, Riccardo
Pelloni, Stefano
Lazzeretti, Paolo
Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules
title Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules
title_full Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules
title_fullStr Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules
title_full_unstemmed Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules
title_short Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules
title_sort electronic currents induced by optical fields and rotatory power density in chiral molecules
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8304846/
https://www.ncbi.nlm.nih.gov/pubmed/34299470
http://dx.doi.org/10.3390/molecules26144195
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