Quantum chemical investigation of ...
Type de document :
Autre communication scientifique (congrès sans actes - poster - séminaire...): Communication dans un congrès avec actes
Titre :
Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituants
Auteur(s) :
Bruckhuisen, Jonas [Orateur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Gomez Pech, Cecilia [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Vallet, Valérie [Orateur]
Physico-Chimie Moléculaire Théorique [PCMT]
Olejniczak, Małgorzata [Auteur]
Cuisset, Arnaud [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Goubet, Manuel [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Dhont, Guillaume [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Gomez Pech, Cecilia [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Vallet, Valérie [Orateur]
Physico-Chimie Moléculaire Théorique [PCMT]
Olejniczak, Małgorzata [Auteur]
Cuisset, Arnaud [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Goubet, Manuel [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Dhont, Guillaume [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Titre de la manifestation scientifique :
Journées plénières 2022 du GDR EMIE
Ville :
Dunkerque
Pays :
France
Date de début de la manifestation scientifique :
2022-06-14
Date de publication :
2022-06-14
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]
Hydrogen bonds (HBs) are important for a broad range of applications and play a fundamental role in structural chemistry and biology. HB interactions, dynamics and their directionality are discussed for al- most one century ...
Lire la suite >Hydrogen bonds (HBs) are important for a broad range of applications and play a fundamental role in structural chemistry and biology. HB interactions, dynamics and their directionality are discussed for al- most one century and there is still a need for further experiments and theoretical investigations to fully encompass this complex interaction. Especially the experimental investigation of weak intramolecular HBs of isolated molecules in the gas phase remains challenging. Quantum chemical tools are needed to support high resolution THz and IR spectroscopies which can reveal the influence of intramolecular HBs on the rovibrational dynamics<sub>[1]</sub>. In this work we focus on intramolecular HBs of oxygenated aromatic mo- lecules. They are investigated through a combination of quantum theory of atoms in molecules QTAIM<sub>[2]</sub>, non-covalent interactions NCI<sub>[3]</sub>, natural bond orbitals NBO<sub>[4]</sub>, and topological data analysis TDA<sub>[5]</sub>. We studied the influence of the substitutants, of the donor or acceptor groups and of the number of atoms in- cluded in the ring formed by the HB. We relate our findings with recent rovibrational measurements in catechol (1,2-dihydroxybenzene) and guaiacol. We provide an overview of the problems arising while studying weak intramolecular HBs stabilizing oxygenated aromatic compounds and we discuss the performance of the different quantum chemical tools.<br>[1] J. Bruckhuisen, <i>Molecules</i>, <b>26</b>, 3645, (2021).<br>[2] R. Bader, <i>International series of monographs on chemistry<i>, <b>22</b>, (1994).<br>[3] C. Narth, <i>Challenges and advances in computational chemistry and physics</i>, <b>491-527</b>, (2016). <br>[4] E. Glendening, NBO 6.0, (2013).<br>[5] N. Otter, <i>EPJ Data Sci.</i>, <b>6</b>, 17, (2017).<br>Lire moins >
Lire la suite >Hydrogen bonds (HBs) are important for a broad range of applications and play a fundamental role in structural chemistry and biology. HB interactions, dynamics and their directionality are discussed for al- most one century and there is still a need for further experiments and theoretical investigations to fully encompass this complex interaction. Especially the experimental investigation of weak intramolecular HBs of isolated molecules in the gas phase remains challenging. Quantum chemical tools are needed to support high resolution THz and IR spectroscopies which can reveal the influence of intramolecular HBs on the rovibrational dynamics<sub>[1]</sub>. In this work we focus on intramolecular HBs of oxygenated aromatic mo- lecules. They are investigated through a combination of quantum theory of atoms in molecules QTAIM<sub>[2]</sub>, non-covalent interactions NCI<sub>[3]</sub>, natural bond orbitals NBO<sub>[4]</sub>, and topological data analysis TDA<sub>[5]</sub>. We studied the influence of the substitutants, of the donor or acceptor groups and of the number of atoms in- cluded in the ring formed by the HB. We relate our findings with recent rovibrational measurements in catechol (1,2-dihydroxybenzene) and guaiacol. We provide an overview of the problems arising while studying weak intramolecular HBs stabilizing oxygenated aromatic compounds and we discuss the performance of the different quantum chemical tools.<br>[1] J. Bruckhuisen, <i>Molecules</i>, <b>26</b>, 3645, (2021).<br>[2] R. Bader, <i>International series of monographs on chemistry<i>, <b>22</b>, (1994).<br>[3] C. Narth, <i>Challenges and advances in computational chemistry and physics</i>, <b>491-527</b>, (2016). <br>[4] E. Glendening, NBO 6.0, (2013).<br>[5] N. Otter, <i>EPJ Data Sci.</i>, <b>6</b>, 17, (2017).<br>Lire moins >
Langue :
Anglais
Comité de lecture :
Non
Audience :
Internationale
Vulgarisation :
Non
Projet ANR :
Source :