Spectroscopic and time-dependent density functional investigation of the role of structure on the acid-base effects of citrinin detection
作者： Michael Appell , Kervin O. Evans , David L. Compton , Lijuan C. Wang , Wayne B. Bosma
DOI: 10.1007/S11224-017-1065-1
关键词:
摘要: A time-dependent density functional theory (TD-DFT) study was carried out on tautomers of the mycotoxin citrinin in neutral, anionic, and cationic forms to gain insight into role chemical structure detection. Steady-state fluorescence studies micellar aqueous solutions produced unusual results for ionic surfactants neutral Triton X-100 enhanced emission. Ground-state were five using B3LYP 6-311+G(2df,2p) basis set. The investigation revealed that deprotonation is a major factor governing shifts excitation emission maxima. Moreover, position lowest unoccupied molecular orbitals removed from fluorophore moiety dianionic state which consistent with diminished toxin basic solutions. characteristics certain chemosensors can influence intrinsic spectroscopic properties citrinin.
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