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

被引：1

作者：

Li, Meng ^{[1
,2
]}

Zheng, Yang ^{[1
]}

Lei, Juncheng ^{[1
]}

Chen, Junhua ^{[3
]}

Li, Meiyue ^{[1
]}

Xu, Xuefang ^{[1
]}

Gou, Qian ^{[1
]}

Grabow, Jens-Uwe ^{[2
]}

机构：

[1] Chongqing Univ, Sch Chem & Chem Engn, Daxuecheng South Rd 55, Chongqing 401331, Peoples R China

[2] Gottfried Wilhelm Leibniz Univ, Inst Phys Chem & Elektrochem, Callinstr 3A, D-30167 Hannover, Germany

[3] Guizhou Med Univ, Sch Pharm, Guiyang 550025, Guizhou, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2024年 / 317卷

关键词：

Rotational spectra; Hydrogen bond; Fluorination; 2-(Trifluoromethyl)acrylic acid; Water; MOLECULARLY IMPRINTED POLYMERS; FLUOROACETIC ACID; ACRYLIC-ACID; SPECTRA; RECOGNITION;

D O I：

10.1016/j.saa.2024.124425

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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 similar to 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.

引用

页数：6

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