科研之友
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摘要
Colorimetric sensor array is a novel device for detecting volatile organic compounds with low-cost, sensitive, and convenient advantages. Sensor design is the limiting factor to detect special VOCs. A systematic investigation was carried out to study binding ability and following sensor changes of SnP and its complexes under the ground and excited states. Density functional theory at the B3LYP/LANL2DZ level of theory was performed to optimize geometry structures and obtain binding energies, while excitation energies and oscillator strength were computed by method of time dependent density functional theory at the B3LYP/LANL2DZ level of theory. Volatile organic compounds have no significant effects on the molecular structures. Binding ability and following sensor changes of CSA represented by excitation energies, oscillator strength, and binding energies have significant differences after the coordinate to the CSA sensor. SnP is very sensitive to O-2 and propanol, followed by trimethylamine, ethyl acetate, is butanone, while it possesses the lowest ability to detect N-2, H2S, propane. This theoretical investigation can be useful to design the proper sensors for CSA.
