丁酰胆碱和硫代胆碱与CdTe量子点的络合特征以及光谱性质的理论研究.

In this paper, the complexation characteristics of CdTe QDs using butyrylcholine and thiocholine as capping agents were studied with density functional theory (DFT). The stable complexation configurations were first optimized, based on which the relevant adsorption energies, charge densities, UV-Vis absorption spectra and frontier molecular orbital were calculated. It is found that the adsorption energy of butyrylcholine on CdTe QDs is very small, and the electron interaction between butyrylcholine and CdTe QDs is quite weak, which therefore can be attributed to physical adsorption. In the meantime, the absorption intensity of ultraviolet and visible light is weak as well. In contrast, the electron interaction between thiocholine and CdTe QDs is strong, which is chemical adsorption, and the absorption intensity of ultraviolet and visible light is strong. The research results provide theoretical support for the detection of butyrylcholinesterase using CdTe QDs in the experiment. [ABSTRACT FROM AUTHOR]