Gas-phase PES and GW investigation of two widespread herbicides: MCPA and 2,4-dichlorophenoxyacetic acid

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-07-14 DOI:10.1016/j.elspec.2024.147462

Ivar Kuusik , Mati Kook , Tanel Käämbre , Georgia Michailoudi , Arvo Tõnisoo , Vambola Kisand , Rainer Pärna

引用次数: 0

Abstract

Photoelectron spectroscopy (PES) investigation of two widely used herbicide compounds MCPA and 2,4-D is reported. The GW calculations are shown to offer a good description of their electronic structure. There is excellent agreement between the experimental and theoretical energies of the HOMO states of 2,4-D and MCPA, which are at 8.7 eV and 8.5 eV binding energy, respectively. The low energy tail of the HOMO state extends to about 8 eV. The good agreement between the UPS (ultraviolet photoelectron spectroscopy) spectra and the simulation validates the proposed conformer. The presented gas phase data will help researchers to analyze data from liquid and diluted samples of these herbicide molecules and perform additional theoretical modelling.

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对两种广泛使用的除草剂进行气相 PES 和 GW 研究：MCPA 和 2,4-二氯苯氧乙酸

报告对两种广泛使用的除草剂化合物 MCPA 和 2,4-D 进行了光电子能谱（PES）研究。结果表明，GW 计算很好地描述了这两种化合物的电子结构。2,4-D 和 MCPA 的 HOMO 状态的结合能分别为 8.7 eV 和 8.5 eV，其实验能量与理论能量非常吻合。HOMO 状态的低能尾延伸至约 8 eV。UPS（紫外光电子能谱）光谱与模拟之间的良好一致性验证了所提出的构象。所提供的气相数据将有助于研究人员分析这些除草剂分子的液态和稀释样品数据，并进行更多的理论建模。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.