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 nr/transition; (2) without MAA as imprinted molecule, one of the dipterex CACl 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 dipterex-MAA complex, the electronic excitation (pp/excitation) in absorption spectra is dominated by the configuration HOMO -> LUMO. (C) 2016 Elsevier B.V. All rights reserved.