A Theoretical Study of Metalloporphyrin-Based Fluorescent Array Sensor using Density Functional Theory.

Abstract

The influences of metal atoms on optimized geometry structures, relative energies, frontline molecular orbitals, and binding energies of metalloporphyrin-based fluorescent array sensor were systematically investigated by density functional theory (DFT) at B3LYP/LAN2DZ level. DFT calculated results reveal that the selected metal atoms in the center of the metalloporphyrin plane provide difference performances of metalloporphyrin-based fluorescent array sensor for the rapid determination of trimethylamine. The calculated binding energies have displayed in the following order at the most stable states: zinc porphyrin (ZnP) < copper porphyrin (CuP) < silver porphyrin (AgP) < iron porphyrin (FeP) < tin porphyrin (SnP) < cobalt porphyrin (CoP) < ruthenium porphyrin (RuP) < manganese porphyrin (MnP). Therefore, this theoretical study provides a design mechanism for how to choose a proper metal atom for low or high concentration trimethylamine. This research also suggests that theoretical results may be useful for the rapid detection of food containing trimethylamine.