Studies on the Synthesis, Crystal Structure and Quantum Chemistry of Di(o-cyanobenzyl)tin Bis(quinoline-2-carboxylate)

Di(o-cyanobenzyl)tin bis(quinoline-2-carboxylate) was synthesized by the reaction of tri(o-cyanobenzyl)tin chloride with quinoline-2-carboxylic acid. The molecular structure of the compound was characterized by elemental analysis, IR, 1H NMR and X-ray diffraction. Crystal data for the compound: triclinic, space group P1, a = 0.80734(7), b = 1.00681(9), c = 1.04811(9) nm, α = 81.7570(10), β = 7.7240(10), γ = 81.2850(10)°, V = 0.77581(12) nm3, Z = 1, Dc = 1.488 g/cm3, μ(MoKα) = 0.870 mm-1 and F(000) = 350. The final R = 0.0204 and wR = 0.0530 for 2677 observed reflections with I 2σ(I), and R = 0.0208 and wR = 0.0532 for all reflections. The molecular structure adopts a distorted octahedral geometry around the Sn atom. The title compound molecules are connected via hydrogen bonding interactions to form a 3D network structure. Quantum chemistry calculation study on the title compound has been performed by means of G98W package at the Lanl2dz basis set. The stability of the compound, orbital energies and some frontier molecular orbital composition characteristics have also been investigated.