Details
Original language | English |
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Article number | 128224 |
Journal | Journal of molecular structure |
Volume | 1217 |
Early online date | 25 Apr 2020 |
Publication status | Published - 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
- Chemistry(all)
- Analytical Chemistry
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Organic Chemistry
- Chemistry(all)
- Inorganic Chemistry
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In: Journal of molecular structure, Vol. 1217, 128224, 05.10.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Probing resonance effects in aromatic systems by nuclear quadrupole Coupling
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.
PY - 2020/10/5
Y1 - 2020/10/5
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.
KW - Chlorophenols
KW - Fourier transform microwave spectroscopy
KW - Nuclear quadrupole coupling tensor
KW - Substitution effects
KW - Townes-Dailey
UR - http://www.scopus.com/inward/record.url?scp=85084302269&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2020.128224
DO - 10.1016/j.molstruc.2020.128224
M3 - Article
AN - SCOPUS:85084302269
VL - 1217
JO - Journal of molecular structure
JF - Journal of molecular structure
SN - 0022-2860
M1 - 128224
ER -