Details
| Originalsprache | Englisch |
|---|---|
| Aufsatznummer | 131805 |
| Fachzeitschrift | Journal of molecular structure |
| Jahrgang | 1250 |
| Frühes Online-Datum | 29 Okt. 2021 |
| Publikationsstatus | Veröffentlicht - 15 Feb. 2022 |
Abstract
The broadband microwave spectrum (10–25.5 GHz) of α-hydroxybutyric acid was recorded and analyzed. The resulting planar moment orthogonal to the molecular plane of symmetry was determined and compared with other molecules known from the literature. Subsequently, such out-of-plane contributions for a variety of other elements in tetrahedrally coordinated environments with different substituents were taken from the literature and compiled in a comprehensive form for the first time. This extension of the increment system described by Bohn et al. [J. Mol. Spectrosc. 325 (2016) 42–49], thus allowing an ad-hoc identification of planar conformers with the aid of experimentally derived rotational constants from rotationally resolved spectra.
ASJC Scopus Sachgebiete
- Chemie (insg.)
- Analytische Chemie
- Chemie (insg.)
- Spektroskopie
- Chemie (insg.)
- Organische Chemie
- Chemie (insg.)
- Anorganische Chemie
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in: Journal of molecular structure, Jahrgang 1250, 131805, 15.02.2022.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - From rotational resolved spectra to an extended increment system of planar moments allowing ad-hoc conformational identification
T2 - Exemplification by the broadband microwave spectrum of α-hydroxyisobutyric acid
AU - Buschmann, Philipp
AU - Lengsfeld, Kevin G.
AU - Djahandideh, Jasmin
AU - Grabow, Jens Uwe
N1 - Funding Information: The authors thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft for funds. K.G.L. gratefully acknowledges the Fonds der Chemischen Industrie for a doctoral fellowship.
PY - 2022/2/15
Y1 - 2022/2/15
N2 - The broadband microwave spectrum (10–25.5 GHz) of α-hydroxybutyric acid was recorded and analyzed. The resulting planar moment orthogonal to the molecular plane of symmetry was determined and compared with other molecules known from the literature. Subsequently, such out-of-plane contributions for a variety of other elements in tetrahedrally coordinated environments with different substituents were taken from the literature and compiled in a comprehensive form for the first time. This extension of the increment system described by Bohn et al. [J. Mol. Spectrosc. 325 (2016) 42–49], thus allowing an ad-hoc identification of planar conformers with the aid of experimentally derived rotational constants from rotationally resolved spectra.
AB - The broadband microwave spectrum (10–25.5 GHz) of α-hydroxybutyric acid was recorded and analyzed. The resulting planar moment orthogonal to the molecular plane of symmetry was determined and compared with other molecules known from the literature. Subsequently, such out-of-plane contributions for a variety of other elements in tetrahedrally coordinated environments with different substituents were taken from the literature and compiled in a comprehensive form for the first time. This extension of the increment system described by Bohn et al. [J. Mol. Spectrosc. 325 (2016) 42–49], thus allowing an ad-hoc identification of planar conformers with the aid of experimentally derived rotational constants from rotationally resolved spectra.
KW - Broadband microwave spectroscopy
KW - Conformer identification
KW - Increment system
KW - Planar moments
KW - Rotationally resolved spectroscopy
KW - α-hydroxyisobutyric acid
UR - http://www.scopus.com/inward/record.url?scp=85119410023&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2021.131805
DO - 10.1016/j.molstruc.2021.131805
M3 - Article
AN - SCOPUS:85119410023
VL - 1250
JO - Journal of molecular structure
JF - Journal of molecular structure
SN - 0022-2860
M1 - 131805
ER -