DFT STUDIES OF TRIPHENYLTIN(IV) 5-CHLOROSALICYLATE: SOLID STATE STRUCTURAL COMPARISON WITH OTHER TRIPHENYLTIN(IV) BENZOATES


 DFT calculations were performed for triphenyltin(IV) 5-chlorosalicylate (1) in gas phase using Firefly QC package. Quantum mechanical demonstrate that both the carboxylate oxygens of ligand are connected with tin(IV) center a bidentate fashion 1. The phenyl group precursor and COOSn moiety coplanar. calculated ELUMO EHOMO values describe comparative electron accepting donating abilities. structural features complex 1 compared solid state single crystal XRD findings reported benzoates 2-7. A direct relation was found between Sn-O2 bond length Δ(Sn- O2)-(Sn-O1). Ionization potential, affinity, electrophilicity, chemical global hardness softness also 1.