Structure determination of 2,5-difluorophenol by microwave spectroscopy

authored by

K. P.Rajappan Nair, Kevin G. Lengsfeld, Philipp Buschmann, Kenneth J. Koziol, Brian J. Esselman, Jens Uwe Grabow, Ha Vinh Lam Nguyen

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 (r_e^SE) 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.

Organisation(s)

Institute of Physical Chemistry and Electrochemistry

External Organisation(s)

Manipal Academy of Higher Education (MAHE)
Universite Paris XII
University of Wisconsin
Institut Universitaire de France

Type

Article

Journal

Journal of molecular structure

Volume

1321

ISSN

0022-2860

Publication date

05.02.2025

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Analytical Chemistry, Spectroscopy, Organic Chemistry, Inorganic Chemistry

Electronic version(s)

https://doi.org/10.1016/j.molstruc.2024.139971 (Access: Closed)