Manganese (II) complexes containing carbacylamidophosphate ligands: Synthesis, molecular structures and computational investigation

Abstract

Two carbacylamidophosphates ligands, 4-NC5H4C(O)NHP(O)R2, [where R = cyclopentylamine (L1) and tert-butylamine (L2)] were used to synthesize their Mn(II) complexes, C1 and C2. The crystal structures of the C1 and C2 complexes were determined by single crystal X-ray diffraction techniques. X-ray crystallography analysis revealed that C1 and C2 are crystallized in the monoclinic C2/c and P21/n space groups, respectively. The results indicated that these similar ligands have different coordination patterns. Ligand L1 acts as a bidentate bridging ligand via the oxygen atom of the phosphoryl group and the nitrogen atom of the pyridine cycle between two Mn(II), while ligand L2 coordinates to Mn(II) via the nitrogen atom of the pyridine cycle. Quantum chemical studies were also performed to interpret two different coordination behavior of the ligands, using B3LYP/def2-TZVP level of theory.