Title :

Coupled large amplitude motions: a case study of the dimethylbenzaldehyde isomers.

Author(s) :

Tudorie, M. [Auteur]
Kleiner, I., [Auteur]
Laboratoire Interuniversitaire des Systèmes Atmosphériques [LISA (UMR_7583)]
Jahn, M. [Auteur]
Grabow, J.-U. [Auteur]
Goubet, Manuel [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Pirali, O. [Auteur]
Synchrotron SOLEIL [SSOLEIL]
Institut des Sciences Moléculaires d'Orsay [ISMO]

Journal title :

Journal of Physical Chemistry A

Pages :

13636-47

Publisher :

American Chemical Society

Publication date :

2013-12-19

ISSN :

1089-5639

HAL domain(s) :

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

English abstract : [en]

The microwave spectra of the 3,4- (syn and anti), 2,5- (syn), and 3,5-dimethylbenzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the high resolution COBRA-FTMW ...
Show more >The microwave spectra of the 3,4- (syn and anti), 2,5- (syn), and 3,5-dimethylbenzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the high resolution COBRA-FTMW spectrometer in Hannover. The experimental assignments and fits are supplemented by ab initio quantum chemical calculations of the conformational energy landscape and dipole moment components. The analysis of the spectra of the four observed isomers, including spectroscopic constants and large amplitude motion parameters, are presented in this paper. The DMBA isomers belong to a series of similar molecules obtained formally by adding one or more methyl group(s) at the aromatic ring. These molecules serve as prototype systems for the development of the theoretical model of asymmetric top molecules having C(s) symmetry while containing in addition two nonequivalent methyl tops (C(3v)), exhibiting different barrier heights and coupling terms. Thus, the DMBA isomers represent good species for testing the recently written two-top internal rotors BELGI program.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

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

Source :

Harvested from HAL