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| Application and Progress of Nuclear Magnetic Resonance and Infrared Spectra in the Study of the Mechanism of Ionic Liquid-Catalyzed Reaction of CO2 With 2-Aminobenzonitrile |
| SUN Zhong-yuan, GUO Yu-jun, XU Ying-jie* |
College of Chemistry and Chemical Engineering, Shaoxing University, Shaoxing 312000, China
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Abstract Nuclear magnetic resonance (NMR) and infrared (IR) spectra are two commonly used spectroscopic methods, which can not only be used for the analysis of substance content and identification of molecular structure, but also characterize important microscopic information such as intermolecular interaction sites, types and strengths at the molecular level through the intensity and position of the absorption peaks, and have been expanded to be used in the study of chemical reaction mechanisms. The resourceful utilization of CO2 is one of the current hotspots in green chemistry research. Ionic liquids (ILs), with low vapor pressure, high thermal stability and adjustable structure and property, are widely used as a new type of green catalysts for the reaction of CO2 with 2-aminobenzonitrile, which can simultaneously activate CO2 and 2-aminobenzonitrile, and efficiently convert atmospheric CO2 into biologically active quinazoline-2,4(1H, 3H)-dione and its derivatives under metal-free and mild conditions, showing excellent catalytic performance and potential application value. Therefore, its chemical reaction mechanism has garnered significant interest from a diverse range of researchers. Understanding the chemical reaction mechanism is a prerequisite for effective regulation of the reaction. Characterizing the interaction information between ILs and reaction substrates, aided by suitable detection methods, is an effective way and a key step in studying the chemical reaction mechanism. For this reason, to better understand the application and progress of NMR and IR spectroscopic methods in the study of the mechanism of IL-catalyzed reaction of CO2 with 2-aminobenzonitrile, based on briefly description of the history and current development of the reaction between CO2 and 2-aminobenzonitrile, we firstly introduce the characteristics of NMR and IR techniques and their roles in the study of this reaction mechanism. Secondly, we focus on 1H NMR, 13C NMR, 15N NMR, 183W NMR, FTIR and in-situ FTIR in the characterization of the interaction of ILs with CO2 or 2-aminobenzonitrile, the newly formed (disappeared) groups and the formation of possible reaction intermediates, etc., and combined with the results of the literature, and then the unique advantages and problems of the NMR and IR techniques in the study of the intermolecular interactions and the mechanism of chemical reactions are analyzed, and possible solutions are proposed. Finally, reasonable suggestions are put forward for the further promotion of the application of NMR and IR spectra in the study of chemical reaction mechanisms, namely, using two-dimensional NMR and IR spectra to obtain more refined molecular structure and interaction information, further determining the interaction sites and types between catalysts and substrates, and combining theoretical methods such as DFT calculation and molecular dynamics simulation to obtain the electronic structure of substrates and energy changes of the system during the reaction process, accurately obtaining the structural information of reaction intermediates and transition states, and thus clarifying the reaction mechanism more clearly. This will usher in new developments in NMR and IR spectra in the study of chemical reaction mechanisms.
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Received: 2025-02-11
Accepted: 2025-07-27
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Corresponding Authors:
XU Ying-jie
E-mail: xuyj@usx.edu.cn
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