Fluorination effects probed in 4-fluoroacetophenone and its monohydrate

Wang, Xiujuan; Li, Jiayi; Lei, Juncheng; Xu, Xuefang; Zheng, Yang; Chen, Junhua; Tian, Xiao; Gou, Qian

doi:10.1039/d3cp01578e

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp01578e

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Fluorination effects probed in 4-fluoroacetophenone and its monohydrate

Xiujuan Wang,

Jiayi Li,

Juncheng Lei

et al.

Abstract: One conformer of 4-fluoroacetophenone and two isomers of 4-fluoroacetophenone-H2O were observed. Fluorination effects on geometry, internal rotation of methyl group, and non-covalent interactions were analyzed.

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2024

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Molecular Structure and Internal Dynamics of 2′-Hydroxyacetophenone by Free-Jet Absorption Millimeter-Wave Spectroscopy

Boi,

Melandri,

Evangelisti

et al. 2024

Molecules

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The rotational spectrum of 2′-hydroxyacetophenone has been recorded and assigned for the first time using a Stark-modulated free-jet absorption millimeter-wave (FJ-AMMW) spectrometer in the 59.6–74.5 GHz frequency range. The most stable conformer has been detected and assigned: A = 2277.076(11), B = 1212.113(5) and C = 795.278(5) MHz. It is characterized by a Cs symmetry where a strong hydrogen bond between the acetyl oxygen atom and the hydroxyl atom takes place. The transition lines show a fine structure due to the internal rotation of the methyl group, which allowed the determination of a V3 = 565.1(5) cm−1 barrier. The corresponding tunneling splittings have been estimated to be 51 MHz. Calculations at the B3LYP-D3(BJ)/Def2-TZVP level underestimate the height of the barrier by about 156 cm−1. This value decreases to 25 cm−1 with MP2/aug-cc-pVTZ.

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Molecular Structure and Internal Dynamics of 2′-Hydroxyacetophenone by Free-Jet Absorption Millimeter-Wave Spectroscopy

Boi,

Melandri,

Evangelisti

et al. 2024

Molecules

View full text Add to dashboard Cite

show abstract

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Fluorination effects probed in 4-fluoroacetophenone and its monohydrate

Abstract: One conformer of 4-fluoroacetophenone and two isomers of 4-fluoroacetophenone-H2O were observed. Fluorination effects on geometry, internal rotation of methyl group, and non-covalent interactions were analyzed.

Cited by 1 publication

References 59 publications

Molecular Structure and Internal Dynamics of 2′-Hydroxyacetophenone by Free-Jet Absorption Millimeter-Wave Spectroscopy

Molecular Structure and Internal Dynamics of 2′-Hydroxyacetophenone by Free-Jet Absorption Millimeter-Wave Spectroscopy

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