Fluorination effects probed in 4-fluoroacetophenone and its monohydrate.
Xiujuan WangJiayi LiJuncheng LeiXuefang XuYang ZhengJunhua ChenXiao TianQian GouPublished in: Physical chemistry chemical physics : PCCP (2023)
Rotational spectra of the 4-fluoroacetophenone monomer and its monohydrate were investigated by Fourier transform microwave spectroscopy complemented with quantum chemical calculations. One conformer of 4-fluoroacetophenone and two isomers of 4-fluoroacetophenone-H 2 O have been observed in the pulsed jets. The observation of all mono-substituted 13 C isotopologues in natural abundance allows an accurate structural determination of the 4-fluoroacetophenone monomer. Both detected isomers of 4-fluoroacetophenone-H 2 O are stabilized by a dominant O-H⋯O and a secondary C-H⋯O hydrogen bond. The fluorination effects on the geometries, intermolecular non-covalent interactions and V 3 barrier of the methyl internal rotation were analysed. The relative population ratio of the two observed isomers for 4-fluoroacetophenone-H 2 O was also estimated to be N I / N II ≈ 7/1.
Keyphrases
- molecularly imprinted
- molecular dynamics
- density functional theory
- molecular dynamics simulations
- high resolution
- solid phase extraction
- molecular docking
- energy transfer
- monte carlo
- single molecule
- antibiotic resistance genes
- atomic force microscopy
- mass spectrometry
- radiofrequency ablation
- microbial community
- wastewater treatment