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Abstract

The new diorganotin (IV) phenoxyacetohydroxamate complexes of composition [Me ${}_{2}$ Sn(HL) ${}_{2}$ ] (I) and [ $n$ - Bu ${}_{2}$ Sn(HL) ${}_{2}$ ] (II) (where KHL $=$ potassium phenoxyacetohydroxamate (PhOAHK $=$ C ${}_{6}$ H ${}_{5}$ OCH ${}_{2}$ CONHOK); [Me ${}_{2}$ Sn (C ${}_{6}$ H ${}_{5}$ OCH ${}_{2}$ CONHO) ${}_{2}$ ] (I) and [ $n$ -Bu ${}_{2}$ Sn(C ${}_{6}$ H ${}_{5}$ OCH ${}_{2}$ CONHO) ${}_{2}$ ] (II) have been synthesized by the reactions of Me ${}_{2}$ SnCl ${}_{2}$ and $n$ -Bu ${}_{2}$ SnCl ${}_{2}$ 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.

Keywords

Diorganotin (IV) complexes potassium phenoxyacetohydroxamate molecular structures reactivity descriptors DFT calculations

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

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