From rotational resolved spectra to an extended increment system of planar moments allowing ad-hoc conformational identification: Exemplification by the broadband microwave spectrum of α-hydroxyisobutyric acid

Research output: Contribution to journalArticleResearchpeer review

Authors

  • Philipp Buschmann
  • Kevin G. Lengsfeld
  • Jasmin Djahandideh
  • Jens Uwe Grabow
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Details

Original languageEnglish
Article number131805
JournalJournal of molecular structure
Volume1250
Early online date29 Oct 2021
Publication statusPublished - 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.

Keywords

    Broadband microwave spectroscopy, Conformer identification, Increment system, Planar moments, Rotationally resolved spectroscopy, α-hydroxyisobutyric acid

ASJC Scopus subject areas

Cite this

From rotational resolved spectra to an extended increment system of planar moments allowing ad-hoc conformational identification: Exemplification by the broadband microwave spectrum of α-hydroxyisobutyric acid. / Buschmann, Philipp; Lengsfeld, Kevin G.; Djahandideh, Jasmin et al.
In: Journal of molecular structure, Vol. 1250, 131805, 15.02.2022.

Research output: Contribution to journalArticleResearchpeer review

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title = "From rotational resolved spectra to an extended increment system of planar moments allowing ad-hoc conformational identification: Exemplification by the broadband microwave spectrum of α-hydroxyisobutyric acid",
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.",
keywords = "Broadband microwave spectroscopy, Conformer identification, Increment system, Planar moments, Rotationally resolved spectroscopy, α-hydroxyisobutyric acid",
author = "Philipp Buschmann and Lengsfeld, {Kevin G.} and Jasmin Djahandideh and Grabow, {Jens Uwe}",
note = "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.",
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Download

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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.

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KW - Conformer identification

KW - Increment system

KW - Planar moments

KW - Rotationally resolved spectroscopy

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