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

Abstract


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