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A new series of diorganotin complexes of the type R 2 SnL (L 1 : N-(2-hydroxy-5-chlorophenyl

IIIa) were prepared by the reaction of diphenyltin dichloride on the corresponding Schiff bases. The Schiff bases were the reaction products of 2-hydroxy-4-nitroaniline and appropriate salicylaldehydes. All the compounds were characterized by elemental analysis, 1 H-NMR, 13 C-NMR, IR and mass spectroscopy. Compound IIIa was also characterized by single crystal X-ray diffraction and shows a C 2 NO 2 coordination geometry nearly half-way between a trigonal bipyramidal and square pyramidal arrangement. In the solid state, π − π interactions exist between the aniline fragments of neighbouring molecules.

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In this work a molecular modeling study was carried out based on a series of organotin(IV) derivatives which were complexed with ONO-Donor type Schiff base ligands to build up a statistical data pool for researchers. For this purpose, various properties of the selected complexes such as energies, band gaps, chemical reactivity descriptors, polarizabilities, geometric parameters, (1)H-NMR, (13)C-NMR chemical shifting values were obtained through density functional theory using B3LYP, CAM-B3LYP, TPSSTPSS, TPSSh, HCTH, wB97XD, and MN12SX functionals. Empirical dispersion corrections were incorporated for some functionals and solvent effects were also taken into account through applying polarizable continuum model (PCM). (1)H-NMR, (13)C-NMR chemical shifts were calculated via linear regression analysis using either gauge invariant atomic orbital (GIAO) or continuous set of gauge transformations (CSGT) methods. While structural properties were being explored, quantitative effects of utilized functionals and empirical dispersion corrections over calculated properties were shown in detail.