Conformational Landscape of Oxygen-Containing ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
Titre :
Conformational Landscape of Oxygen-Containing Naphthalene Derivatives
Auteur(s) :
Goubet, Manuel [Auteur correspondant]
Physique Moléculaire aux Interfaces [PMI]
Martin-Drumel, Marie-Aline [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Pirali, Olivier [Auteur correspondant]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Physique Moléculaire aux Interfaces [PMI]
Martin-Drumel, Marie-Aline [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Pirali, Olivier [Auteur correspondant]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Titre de la revue :
Journal of Physical Chemistry A
Pagination :
4484-4495
Éditeur :
American Chemical Society
Date de publication :
2020-05-14
ISSN :
1089-5639
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
Polycyclic aromatic compounds (PACs) constitute an important class of molecules found in various environments and are considered important pollutants of the Earth's atmosphere. In particular, functionalization of PACs ...
Lire la suite >Polycyclic aromatic compounds (PACs) constitute an important class of molecules found in various environments and are considered important pollutants of the Earth's atmosphere. In particular, functionalization of PACs modify the ring aromaticity, which greatly influences the chemical reactivity of these species. In this work we studied several oxygen-containing PACs, relevant to atmospheric chemistry. We investigated the conformational landscape of four naphthalene-derivative molecules -- namely ,1- and 2-hydroxynaphthalene and 1- and 2-naphthaldehyde -- by means of rotational and vibrational spectroscopy supported by quantum chemical calculations. For 1-hydroxynaphthalene and 1-naphthaldehyde, intramolecular hydrogen bonding and steric effects drive the conformational preferences while for 2-hydroxynaphthalene and 2-naphthaldehyde, the charge distributions allow us to understand the conformational landscape. This work not only demonstrates how the localization of the substitution group in the ring influences the conformational relative energies and but also constitutes a step toward a better understanding of the different chemical reactivity of such functionalized PACs.Lire moins >
Lire la suite >Polycyclic aromatic compounds (PACs) constitute an important class of molecules found in various environments and are considered important pollutants of the Earth's atmosphere. In particular, functionalization of PACs modify the ring aromaticity, which greatly influences the chemical reactivity of these species. In this work we studied several oxygen-containing PACs, relevant to atmospheric chemistry. We investigated the conformational landscape of four naphthalene-derivative molecules -- namely ,1- and 2-hydroxynaphthalene and 1- and 2-naphthaldehyde -- by means of rotational and vibrational spectroscopy supported by quantum chemical calculations. For 1-hydroxynaphthalene and 1-naphthaldehyde, intramolecular hydrogen bonding and steric effects drive the conformational preferences while for 2-hydroxynaphthalene and 2-naphthaldehyde, the charge distributions allow us to understand the conformational landscape. This work not only demonstrates how the localization of the substitution group in the ring influences the conformational relative energies and but also constitutes a step toward a better understanding of the different chemical reactivity of such functionalized PACs.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Source :
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- https://hal.archives-ouvertes.fr/hal-02613756/document
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- http://arxiv.org/pdf/2005.09538
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- https://hal.archives-ouvertes.fr/hal-02613756/document
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- https://hal.archives-ouvertes.fr/hal-02613756/document
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- document
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- HAL_Naphtox.pdf
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- 2005.09538
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