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Reference type: Journal
Authors: Cheng XL
Article Title: TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid.
Publication date: 2016
Journal: Journal of Molecular Modeling
Volume: 22
Issue: (11)
Page numbers: ArticleNo282.
DOI: 10.1007/s00894-016-3151-5

Abstract: The absorption and emission spectra of dichlorvos and the dichlorvos-MAA complex in methanol, water, and chloroform in the molecularly imprinted recognition were investigated systematically. The M06-2X results revealed that: 1) the hydroxyl groups in polar solvents such as methanol and water may markedly influence the weak interactions, and then alter the adsorption and emission spectra; 2) the electronic excitation in absorption spectra of dichlorvos is dominated by the configuration HOMO -> LUMO, but in the most stable dichlorvos-MAA it becomes the ππ* excitation of HOMO -> LUMO + 1; 3) Mulliken charges reveal that dichlorvos almost dissociates to Cl- and a cation in its S1 excitation state; 4) the phosphorescence spectra of dichlorvos-MAA are relatively weak
Template and target information: dichlorvos
Author keywords: Absorption, emission spectra, Dichlorvos, Molecularly imprinted recognition, TD-M06-2X


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