Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 5170-5177 |
| Seitenumfang | 8 |
| Fachzeitschrift | Physical Chemistry Chemical Physics |
| Jahrgang | 22 |
| Ausgabenummer | 9 |
| Frühes Online-Datum | 12 Feb. 2020 |
| Publikationsstatus | Veröffentlicht - 7 März 2020 |
Abstract
An accurate semiexperimental equilibrium structure of succinic anhydride has been determined from a combination of experiment and theory. The cm-wave and mm-wave rotational spectra of succinic anhydride, 3,4-dihydrofuran-2,5-dione, were recorded in a pulsed supersonic jet using Fourier-transform microwave spectroscopy and in a free-jet using mm-wave absorption spectroscopy. Many lines in the cm-wave spectrum show fine structure and after eliminating all other possibilities the origin of this fine structure is determined to be from spin-spin interaction. Accurate rotational and quartic centrifugal distortion constants are determined. Assignments of 13C and 18O singly substituted isotopologues in natural abundance were used to obtain a substitution geometry for the heavy atoms of succinic anhydride. Theoretical approaches permitted the calculation of a Born-Oppenheimer ab initio structure and the determination of a semiexperimental equilibrium structure in which computed rovibrational corrections were utilized to convert vibrational ground state rotational constants into equilibrium constants. The agreement between the semiexperimental structure and the Born-Oppenheimer ab initio structure is excellent. Succinic anhydride has been shown to have a planar heavy atom equilibrium structure with the effects of a large amplitude vibration apparent in the resultant rotational constants.
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in: Physical Chemistry Chemical Physics, Jahrgang 22, Nr. 9, 07.03.2020, S. 5170-5177.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - The puzzling hyper-fine structure and an accurate equilibrium geometry of succinic anhydride
AU - Jahn, Michaela K.
AU - Obenchain, Daniel A.
AU - Nair, K. P.Rajappan
AU - Grabow, Jens Uwe
AU - Vogt, Natalja
AU - Demaison, Jean
AU - Godfrey, Peter D.
AU - McNaughton, Don
N1 - Funding information: The Hannover group acknowledges support from the Leibniz Universität IT Services (LUIS) cluster. We gratefully acknowledge support from the Deutsche Forschungsgemeinschaft (DFG), the Land Niedersachsen, and the Dr Barbara-Mez-Starck Stiftung. DAO would like to thank the Alexander von Humboldt Foundation for funding.
PY - 2020/3/7
Y1 - 2020/3/7
N2 - An accurate semiexperimental equilibrium structure of succinic anhydride has been determined from a combination of experiment and theory. The cm-wave and mm-wave rotational spectra of succinic anhydride, 3,4-dihydrofuran-2,5-dione, were recorded in a pulsed supersonic jet using Fourier-transform microwave spectroscopy and in a free-jet using mm-wave absorption spectroscopy. Many lines in the cm-wave spectrum show fine structure and after eliminating all other possibilities the origin of this fine structure is determined to be from spin-spin interaction. Accurate rotational and quartic centrifugal distortion constants are determined. Assignments of 13C and 18O singly substituted isotopologues in natural abundance were used to obtain a substitution geometry for the heavy atoms of succinic anhydride. Theoretical approaches permitted the calculation of a Born-Oppenheimer ab initio structure and the determination of a semiexperimental equilibrium structure in which computed rovibrational corrections were utilized to convert vibrational ground state rotational constants into equilibrium constants. The agreement between the semiexperimental structure and the Born-Oppenheimer ab initio structure is excellent. Succinic anhydride has been shown to have a planar heavy atom equilibrium structure with the effects of a large amplitude vibration apparent in the resultant rotational constants.
AB - An accurate semiexperimental equilibrium structure of succinic anhydride has been determined from a combination of experiment and theory. The cm-wave and mm-wave rotational spectra of succinic anhydride, 3,4-dihydrofuran-2,5-dione, were recorded in a pulsed supersonic jet using Fourier-transform microwave spectroscopy and in a free-jet using mm-wave absorption spectroscopy. Many lines in the cm-wave spectrum show fine structure and after eliminating all other possibilities the origin of this fine structure is determined to be from spin-spin interaction. Accurate rotational and quartic centrifugal distortion constants are determined. Assignments of 13C and 18O singly substituted isotopologues in natural abundance were used to obtain a substitution geometry for the heavy atoms of succinic anhydride. Theoretical approaches permitted the calculation of a Born-Oppenheimer ab initio structure and the determination of a semiexperimental equilibrium structure in which computed rovibrational corrections were utilized to convert vibrational ground state rotational constants into equilibrium constants. The agreement between the semiexperimental structure and the Born-Oppenheimer ab initio structure is excellent. Succinic anhydride has been shown to have a planar heavy atom equilibrium structure with the effects of a large amplitude vibration apparent in the resultant rotational constants.
UR - http://www.scopus.com/inward/record.url?scp=85081083017&partnerID=8YFLogxK
U2 - 10.1039/c9cp06775b
DO - 10.1039/c9cp06775b
M3 - Article
C2 - 32083625
AN - SCOPUS:85081083017
VL - 22
SP - 5170
EP - 5177
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 9
ER -