Probing resonance effects in aromatic systems by nuclear quadrupole Coupling: Investigations of 3- and 4-chlorophenol by rotational spectroscopy

Research output: Contribution to journalArticleResearchpeer review

Authors

  • Philipp Buschmann
  • Kevin G. Lengsfeld
  • Sven Herbers
  • Stefanie Genuit
  • Cara M. Höhne
  • Jens Uwe Grabow
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Details

Original languageEnglish
Article number128224
JournalJournal of molecular structure
Volume1217
Early online date25 Apr 2020
Publication statusPublished - 5 Oct 2020

Abstract

Rotational transitions of the only conformer of 4-chlorophenol and the two conformers of 3-chlorophenol (syn and anti) were measured in the frequency range of 10.5–21.0 GHz using broadband pulsed-jet Fourier transform microwave spectroscopy. For the two conformers of 3-chlorophenol, the complete nuclear quadrupole coupling tensors of chlorine, χ, were obtained. Rotational, centrifugal distortion and quadrupole coupling constants were determined for each conformational species, comprising the 35Cl and 3 7Cl isotopologues. An extended Townes-Dailey analysis was performed on the obtained quadrupole coupling tensors and the results are discussed regarding the effects of different functional groups at different substitution positions of the benzene ring. Together with reanalyzed literature data, this analysis supplements established concepts in organic chemistry to predict and explain the reactivity of aromatic molecules.

Keywords

    Chlorophenols, Fourier transform microwave spectroscopy, Nuclear quadrupole coupling tensor, Substitution effects, Townes-Dailey

ASJC Scopus subject areas

Cite this

Probing resonance effects in aromatic systems by nuclear quadrupole Coupling: Investigations of 3- and 4-chlorophenol by rotational spectroscopy. / Buschmann, Philipp; Lengsfeld, Kevin G.; Herbers, Sven et al.
In: Journal of molecular structure, Vol. 1217, 128224, 05.10.2020.

Research output: Contribution to journalArticleResearchpeer review

Buschmann P, Lengsfeld KG, Herbers S, Genuit S, Höhne CM, Grabow JU. Probing resonance effects in aromatic systems by nuclear quadrupole Coupling: Investigations of 3- and 4-chlorophenol by rotational spectroscopy. Journal of molecular structure. 2020 Oct 5;1217:128224. Epub 2020 Apr 25. doi: 10.1016/j.molstruc.2020.128224
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title = "Probing resonance effects in aromatic systems by nuclear quadrupole Coupling: Investigations of 3- and 4-chlorophenol by rotational spectroscopy",
abstract = "Rotational transitions of the only conformer of 4-chlorophenol and the two conformers of 3-chlorophenol (syn and anti) were measured in the frequency range of 10.5–21.0 GHz using broadband pulsed-jet Fourier transform microwave spectroscopy. For the two conformers of 3-chlorophenol, the complete nuclear quadrupole coupling tensors of chlorine, χ, were obtained. Rotational, centrifugal distortion and quadrupole coupling constants were determined for each conformational species, comprising the 35Cl and 3 7Cl isotopologues. An extended Townes-Dailey analysis was performed on the obtained quadrupole coupling tensors and the results are discussed regarding the effects of different functional groups at different substitution positions of the benzene ring. Together with reanalyzed literature data, this analysis supplements established concepts in organic chemistry to predict and explain the reactivity of aromatic molecules.",
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T2 - Investigations of 3- and 4-chlorophenol by rotational spectroscopy

AU - Buschmann, Philipp

AU - Lengsfeld, Kevin G.

AU - Herbers, Sven

AU - Genuit, Stefanie

AU - Höhne, Cara M.

AU - Grabow, Jens Uwe

N1 - Funding Information: We thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft (DFG) for funding. KGL thanks the Fonds der Chemischen Industrie for a doctoral fellowship.

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N2 - Rotational transitions of the only conformer of 4-chlorophenol and the two conformers of 3-chlorophenol (syn and anti) were measured in the frequency range of 10.5–21.0 GHz using broadband pulsed-jet Fourier transform microwave spectroscopy. For the two conformers of 3-chlorophenol, the complete nuclear quadrupole coupling tensors of chlorine, χ, were obtained. Rotational, centrifugal distortion and quadrupole coupling constants were determined for each conformational species, comprising the 35Cl and 3 7Cl isotopologues. An extended Townes-Dailey analysis was performed on the obtained quadrupole coupling tensors and the results are discussed regarding the effects of different functional groups at different substitution positions of the benzene ring. Together with reanalyzed literature data, this analysis supplements established concepts in organic chemistry to predict and explain the reactivity of aromatic molecules.

AB - Rotational transitions of the only conformer of 4-chlorophenol and the two conformers of 3-chlorophenol (syn and anti) were measured in the frequency range of 10.5–21.0 GHz using broadband pulsed-jet Fourier transform microwave spectroscopy. For the two conformers of 3-chlorophenol, the complete nuclear quadrupole coupling tensors of chlorine, χ, were obtained. Rotational, centrifugal distortion and quadrupole coupling constants were determined for each conformational species, comprising the 35Cl and 3 7Cl isotopologues. An extended Townes-Dailey analysis was performed on the obtained quadrupole coupling tensors and the results are discussed regarding the effects of different functional groups at different substitution positions of the benzene ring. Together with reanalyzed literature data, this analysis supplements established concepts in organic chemistry to predict and explain the reactivity of aromatic molecules.

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KW - Fourier transform microwave spectroscopy

KW - Nuclear quadrupole coupling tensor

KW - Substitution effects

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