Fluorination effects on non-covalent binding forces: A rotational study on the 2-(trifluoromethyl)acrylic acid–water complex

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Meng Li
  • Yang Zheng
  • Juncheng Lei
  • Junhua Chen
  • Meiyue Li
  • Xuefang Xu
  • Qian Gou
  • Jens Uwe Grabow

Organisationseinheiten

Externe Organisationen

  • Chongqing University
  • Guiyang Medical College
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Details

OriginalspracheEnglisch
Aufsatznummer124425
Seitenumfang6
FachzeitschriftSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Jahrgang317
Frühes Online-Datum8 Mai 2024
PublikationsstatusVeröffentlicht - 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.

ASJC Scopus Sachgebiete

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Fluorination effects on non-covalent binding forces: A rotational study on the 2-(trifluoromethyl)acrylic acid–water complex. / Li, Meng; Zheng, Yang; Lei, Juncheng et al.
in: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Jahrgang 317, 124425, 05.09.2024.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

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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",
author = "Meng Li and Yang Zheng and Juncheng Lei and Junhua Chen and Meiyue Li and Xuefang Xu and Qian Gou and Grabow, {Jens Uwe}",
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Download

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

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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 -