Satya Narayan Chaulia
Rajendra (Auto) College (India)
Abstract. Semi-empirical quantum chemical calculation was made to study the nucleophilicity of the ligand and to study the mode of bonding between the ligand and the metal ions. The natural atomic charge at different atomic sites of the ligand has been calculated along with the electrostatic potential map to predict the reactive sites for electrophilic and nucleophilic attack. The theoretical spectral data such as IR, NMR and electronic have been calculated and compared with the experimentally generated data.
Keywords: Semiempirical study; Chem 3D Ultra; Natural atomic charge; Molecular polarisability