Details
| Original language | English |
|---|---|
| Article number | 139971 |
| Journal | Journal of molecular structure |
| Volume | 1321 |
| Early online date | 12 Sept 2024 |
| Publication status | E-pub ahead of print - 12 Sept 2024 |
Abstract
The Fourier transform microwave spectrum of 2,5-difluorophenol has been obtained in the centimeter wave range, revealing only one conformer stabilized by an intramolecular interaction where the hydrogen atom of the OH group is in a syn orientation to the fluorine atom at the 2-ring position. The heavy atom backbone structure was obtained from the rotational constants of the 13C and 18O isotopologues whose spectra were measured in natural abundance. The spectrum of the OD isotopologue obtained by deuterium enrichment was also measured, and the nuclear quadrupole hyperfine structures arising from deuterium were analyzed. The semi-experimental equilibrium structure (reSE) was determined by correcting the experimental rotational constants with the vibration-rotation interaction constants obtained via an anharmonic force field. Quantum chemical calculations at various levels of theory were used to support results from the experiments.
Keywords
- Difluorophenol, Microwave spectroscopy, Molecular structure, Rotational spectroscopy
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. 1321, 139971, 05.02.2025.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Structure determination of 2,5-difluorophenol by microwave spectroscopy
AU - Nair, K. P.Rajappan
AU - Lengsfeld, Kevin G.
AU - Buschmann, Philipp
AU - Koziol, Kenneth J.
AU - Esselman, Brian J.
AU - Grabow, Jens Uwe
AU - Nguyen, Ha Vinh Lam
N1 - Publisher Copyright: © 2024 Elsevier B.V.
PY - 2024/9/12
Y1 - 2024/9/12
N2 - The Fourier transform microwave spectrum of 2,5-difluorophenol has been obtained in the centimeter wave range, revealing only one conformer stabilized by an intramolecular interaction where the hydrogen atom of the OH group is in a syn orientation to the fluorine atom at the 2-ring position. The heavy atom backbone structure was obtained from the rotational constants of the 13C and 18O isotopologues whose spectra were measured in natural abundance. The spectrum of the OD isotopologue obtained by deuterium enrichment was also measured, and the nuclear quadrupole hyperfine structures arising from deuterium were analyzed. The semi-experimental equilibrium structure (reSE) was determined by correcting the experimental rotational constants with the vibration-rotation interaction constants obtained via an anharmonic force field. Quantum chemical calculations at various levels of theory were used to support results from the experiments.
AB - The Fourier transform microwave spectrum of 2,5-difluorophenol has been obtained in the centimeter wave range, revealing only one conformer stabilized by an intramolecular interaction where the hydrogen atom of the OH group is in a syn orientation to the fluorine atom at the 2-ring position. The heavy atom backbone structure was obtained from the rotational constants of the 13C and 18O isotopologues whose spectra were measured in natural abundance. The spectrum of the OD isotopologue obtained by deuterium enrichment was also measured, and the nuclear quadrupole hyperfine structures arising from deuterium were analyzed. The semi-experimental equilibrium structure (reSE) was determined by correcting the experimental rotational constants with the vibration-rotation interaction constants obtained via an anharmonic force field. Quantum chemical calculations at various levels of theory were used to support results from the experiments.
KW - Difluorophenol
KW - Microwave spectroscopy
KW - Molecular structure
KW - Rotational spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85204725931&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2024.139971
DO - 10.1016/j.molstruc.2024.139971
M3 - Article
AN - SCOPUS:85204725931
VL - 1321
JO - Journal of molecular structure
JF - Journal of molecular structure
SN - 0022-2860
M1 - 139971
ER -