Gas-phase, conformer-specific infrared spectra of 3-chlorophenol and 3-fluorophenol

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-02-20 DOI:10.1039/d4cp04352a

Olga Anna Duda, Gerrit Groenenboom, Daniel A. Horke, Joost Bakker

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引用次数: 0

Abstract

Conformational isomerism of phenol derivatives has been a subject of extensive spectroscopic study. Combining the capabilities of the widely tuneable infrared free-electron laser FELIX with molecular beam technologies allows for revisiting existing data and gaining additional insights into far-IR spectroscopy of halogenated phenols. Here we present conformer-resolved infrared spectra of the syn and anti conformers of 3-chlorophenol and 3-fluorophenol recorded via IR-UV ion-dip spectroscopy. The experimental work is complemented by density functional theory calculations to aid in assignment of the observed bands. The experimental spectra for the two isomers of each molecule show overall a great similarity, but also include some distinct isomer-specific bands in the spectral range investigated. Our spectra confirm previously reported OH torsional mode frequencies for the syn and anti conformers of 3-chlorophenol at 315 cm-1, (Manocha et al. J. Phys. Chem. 77, 2094 (1973)) but reverse their assignment of the 311 and 319 cm-1 bands for 3-fluorophenol. 1D torsional mode calculations were performed for 3CP to help assign possible OH torsion overtones.

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.