A Computational Study of a Fluorescent Photoinduced Electron Transfer (PET) Sensor for Cations

摘要

Ab initio molecular orbital theory and density functional theory with the 6-31G(d,p) basis set have been used to calculate the structural parameters of a fluorescent photoinduced electron transfer (PET) sensor for cations and its zinc complex.The optimized geometries are compared with the X-ray crystal structures of N-(9-anthracenylmethyl)-N-[(2-pyridinyl)methyl]-2-pyridinemethanamine and [N-(9-anthracenylmethyl)-N-[(2-pyridinyl-kN)methyl]-2-pyridinemethanamine-kappaN1,"N2]dichlorozinc.Although the X-ray studies are based on solid-phase structures and the computational studies are based on gas-phase structures,comparisons of the data show significant agreement between the two sets of geometric parameters.