Details
| Original language | English |
|---|---|
| Article number | 124425 |
| Number of pages | 6 |
| Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Volume | 317 |
| Early online date | 8 May 2024 |
| Publication status | Published - 5 Sept 2024 |
Abstract
This study explores the effects of the −CF3 group on non-covalent interactions through a comprehensive rotational investigation of the 2-(trifluoromethyl)acrylic acid–water complex. Employing Fourier transform microwave spectroscopy complemented by quantum chemical calculations, two isomers, i.e., s-cis and s-trans structures, have been observed in the pulsed jet. Based on relative intensity measurements, the s-cis to the s-trans population ratio was experimentally estimated to be ∼ 1:1.2. Subsequently, a comparison of the non-covalent interactions was carried out between the three similar complexes, acrylic acid–water, methacrylic acid–water, and 2-(trifluoromethyl)acrylic acid–water, offering quantitative insights into fluorination affecting the strength of the formed hydrogen bonds important, e.g., in molecular recognition.
Keywords
- 2-(Trifluoromethyl)acrylic acid, Fluorination, Hydrogen bond, Rotational spectra, Water
ASJC Scopus subject areas
- Chemistry(all)
- Analytical Chemistry
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
- Instrumentation
- Chemistry(all)
- Spectroscopy
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In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 317, 124425, 05.09.2024.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Fluorination effects on non-covalent binding forces
T2 - A rotational study on the 2-(trifluoromethyl)acrylic acid–water complex
AU - Li, Meng
AU - Zheng, Yang
AU - Lei, Juncheng
AU - Chen, Junhua
AU - Li, Meiyue
AU - Xu, Xuefang
AU - Gou, Qian
AU - Grabow, Jens Uwe
N1 - Publisher Copyright: © 2024 Elsevier B.V.
PY - 2024/9/5
Y1 - 2024/9/5
N2 - This study explores the effects of the −CF3 group on non-covalent interactions through a comprehensive rotational investigation of the 2-(trifluoromethyl)acrylic acid–water complex. Employing Fourier transform microwave spectroscopy complemented by quantum chemical calculations, two isomers, i.e., s-cis and s-trans structures, have been observed in the pulsed jet. Based on relative intensity measurements, the s-cis to the s-trans population ratio was experimentally estimated to be ∼ 1:1.2. Subsequently, a comparison of the non-covalent interactions was carried out between the three similar complexes, acrylic acid–water, methacrylic acid–water, and 2-(trifluoromethyl)acrylic acid–water, offering quantitative insights into fluorination affecting the strength of the formed hydrogen bonds important, e.g., in molecular recognition.
AB - This study explores the effects of the −CF3 group on non-covalent interactions through a comprehensive rotational investigation of the 2-(trifluoromethyl)acrylic acid–water complex. Employing Fourier transform microwave spectroscopy complemented by quantum chemical calculations, two isomers, i.e., s-cis and s-trans structures, have been observed in the pulsed jet. Based on relative intensity measurements, the s-cis to the s-trans population ratio was experimentally estimated to be ∼ 1:1.2. Subsequently, a comparison of the non-covalent interactions was carried out between the three similar complexes, acrylic acid–water, methacrylic acid–water, and 2-(trifluoromethyl)acrylic acid–water, offering quantitative insights into fluorination affecting the strength of the formed hydrogen bonds important, e.g., in molecular recognition.
KW - 2-(Trifluoromethyl)acrylic acid
KW - Fluorination
KW - Hydrogen bond
KW - Rotational spectra
KW - Water
UR - http://www.scopus.com/inward/record.url?scp=85192717614&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2024.124425
DO - 10.1016/j.saa.2024.124425
M3 - Article
AN - SCOPUS:85192717614
VL - 317
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
M1 - 124425
ER -