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Reference type: Journal
Authors: Cheng XL, Li LQ, Zhao YY, Wang CA
Article Title: Absorption and emission spectroscopic characteristics of dipterex and its molecularly imprinted recognition: A TD-DFT investigation.
Publication date: 2016
Journal: Chemical Physics Letters
Volume: 652
Page numbers: 93-97.
DOI: 10.1016/j.cplett.2016.04.007
Alternative URL: http://www.sciencedirect.com/science/article/pii/S0009261416301907

Abstract: By using G09 program package, the absorption and fluorescence/phosphorescence spectra of dipterex were explored, and its spectroscopic characters were altered by methacrylic acid (MAA) as the imprinted molecule. The TD-DFT results revealed that: (1) All absorption and emission excitations of dipterex are assigned to the nσ* transition; (2) without MAA as imprinted molecule, one of the dipterex CCl bonds is extended significantly and dipterex is almost destroyed in transition states; (3) dipterex is connected to methacrylic acid via two hydrogen bonds; (4) for the dipterexGă˘MAA complex, the electronic excitation (ππ* excitation) in absorption spectra is dominated by the configuration HOMO -> LUMO
Template and target information: dipterex
Author keywords: Dipterex, M06-2X, Molecularly imprinted recognition, Absorption and emission spectra, IR


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