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