Synthesis, crystal structure and theoretical calculation of di-n-butyltin (IV) carboxylate based on m-nitrobenzaldehyde oxime acetic acid

• Complex is a tetranuclear dimer with Sn 2 O 2 plane four-membered ring as the center of symmetry. • the complex has good thermal stability and luminous performance. • Intermolecular hydrogen bond plays a key role in the construction of supramolecular structure. Reaction between m -nitrobenzaldehyde oxime acetic acid (HL) and di- n -butyltin oxide yield the complex {[(C 4 H 9 ) 2 Sn(3-NO 2 -PhCH N-OCH 2 COO)] 2 O} 2 . The crystal structure and elemental composition of the polymer were studied by elemental analysis, X-ray single crystal diffraction, infrared spectroscopy and NMR ( 1 H and 13 C). Analysis shows that Sn atoms inside and outside the ring have different coordination modes. The molecules of the complex form a 1D chain structure through the interaction of the hydrogen bond C(8)-H(8B)···O(9). The 1D chains linked by C(2)-H(2A)···O(6) and C(11)-H(11A)···O(2) hydrogen bonds further linked into 2D layered structure. Additionally, the PXRD, TG, Hirshfeld surface analysis, quantum chemistry calculations and luminescent property of the complex were investigated. The quantum chemistry calculations were performed with the Gaussian 09 program.