Molecular structures and calculations of reactivity descriptors of new di-organotin (IV) phenoxyacetohydroxamate complexes: Insights from density functional theory

The new diorganotin (IV) phenoxyacetohydroxamate complexes of composition [Me2Sn(HL)(2)](I) and [n-Bu2Sn(HL)(2)] (II) (where KHL = potassium phenoxyacetohydroxamate (PhOAHK = C6H5OCH2CONHOK); [Me2Sn(C6H5OCH2CONHO)(2)] (I) and [n-Bu2Sn(C6H5OCH2CONHO)(2)] (II) have been synthesized by the reactions of Me2SnCl2 and n-Bu2SnCl2 with biologically important potassium phenoxyacetohydroxamate ligand (KHL) in predetermined 1:2 molar ratio (metal:ligand) in anhydrous methanol + benzene under reflux and thoroughly characterized by various spectral techniques. The gas phase optimized geometry computed by using the B3LYP/6-311++G (d,p) method has depicted distorted octahedral geometry. The molecular properties such as ionization potential (IP), electron affinity (EA), chemical potential (mu), hardness (eta), softness (S), electronegativity (chi) and electrophilicity index (omega) have been calculated from the energies of frontier molecular orbitals (HOMO-LUMO energy values) to have an insight into energy distortion and energetic behaviour.