Details
| Original language | English |
|---|---|
| Pages (from-to) | 13636-13647 |
| Number of pages | 12 |
| Journal | Journal of Physical Chemistry A |
| Volume | 117 |
| Issue number | 50 |
| Publication status | Published - 19 Dec 2013 |
Abstract
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 Cs 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.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 117, No. 50, 19.12.2013, p. 13636-13647.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Coupled large amplitude motions
T2 - A case study of the dimethylbenzaldehyde isomers
AU - Tudorie, M.
AU - Kleiner, I.
AU - Jahn, M.
AU - Grabow, J. U.
AU - Goubet, M.
AU - Pirali, O.
PY - 2013/12/19
Y1 - 2013/12/19
N2 - 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 Cs 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.
AB - 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 Cs 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.
UR - http://www.scopus.com/inward/record.url?scp=84890913670&partnerID=8YFLogxK
U2 - 10.1021/jp407603y
DO - 10.1021/jp407603y
M3 - Article
C2 - 24073961
AN - SCOPUS:84890913670
VL - 117
SP - 13636
EP - 13647
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 50
ER -