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

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)