DFT Calculations and Theoretical Investigations of an innovative Lead(II)-nitrite metal-ligand compound

By B3LYP, the geometry of innovative lead (II) metal-ligand compound with methyl-2-pyridincarbaldehyde-4-isonicotinohydrazide Schiff base ligand and nitrite anion has been optimized and by DFT method, the electronic structure of the compound has been determined. The structural data shows a stereo active electron-lone-pair may occupy a hole in the coordination sphere around the Pb2+. The computation shows that for per unite; the compound has 108 occupied molecular orbitals. The highest occupied molecular orbital of the compound is mostly localized on oxygen and nitrogen of the Schiff-base moiety and oxygen atoms of the nitrite counter ion consists of lead (II), while the lowest unoccupied molecular orbital almost delocalized on entire atoms of the Schiff-base moiety and the calculated gap is 3.423 eV.