Fluorination effects probed in 4-fluoroacetophenone and its monohydrate
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-H2O have been observed in the pulsed jets. The observation of all mono-substituted 13C isotopologues in natural abundance allows an accurate structural determination of the 4-fluoroacetophenone monomer. Both detected isomers of 4-fluoroacetophenone-H2O 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 V3 barrier of the methyl internal rotation were analysed. The relative population ratio of the two observed isomers for 4-fluoroacetophenone-H2O was also estimated to be NI/NII ≈ 7/1.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:25 |
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| Enthalten in: |
Physical chemistry chemical physics : PCCP - 25(2023), 37 vom: 27. Sept., Seite 25450-25457 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Wang, Xiujuan [VerfasserIn] |
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| Links: |
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| Themen: |
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| Anmerkungen: |
Date Revised 27.09.2023 published: Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1039/d3cp01578e |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM362094802 |
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| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a 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-H2O have been observed in the pulsed jets. The observation of all mono-substituted 13C isotopologues in natural abundance allows an accurate structural determination of the 4-fluoroacetophenone monomer. Both detected isomers of 4-fluoroacetophenone-H2O 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 V3 barrier of the methyl internal rotation were analysed. The relative population ratio of the two observed isomers for 4-fluoroacetophenone-H2O was also estimated to be NI/NII ≈ 7/1 | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Li, Jiayi |e verfasserin |4 aut | |
| 700 | 1 | |a Lei, Juncheng |e verfasserin |4 aut | |
| 700 | 1 | |a Xu, Xuefang |e verfasserin |4 aut | |
| 700 | 1 | |a Zheng, Yang |e verfasserin |4 aut | |
| 700 | 1 | |a Chen, Junhua |e verfasserin |4 aut | |
| 700 | 1 | |a Tian, Xiao |e verfasserin |4 aut | |
| 700 | 1 | |a Gou, Qian |e verfasserin |4 aut | |
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