Title :

Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituants

Author(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]

Conference title :

Journées plénières 2022 du GDR EMIE

City :

Dunkerque

Country :

France

Start date of the conference :

2022-06-14

Publication date :

2022-06-14

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [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 ...
Show more >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_[1]. 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_[2], non-covalent interactions NCI_[3], natural bond orbitals NBO_[4], and topological data analysis TDA_[5]. 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>Show less >

Language :

Anglais

Peer reviewed article :

Non

Audience :

Internationale

Popular science :

Non

ANR Project :

ULNE
Physiques et Chimie de l'Environnement Atmosphérique

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL