Structural transformation from 1D to 3D in [K(µ5-L1).H2O]n (L1 = 2,4-dinitrobenzoate) by nitro group coordination: Comparison with theoretical and Hirshfeld surface calculations

Abstract

ABSTRACT Reaction of KOH with 2,4-Dinitrobenzoic acid (L1H) in the presence of acetonitrile-water mixture yielded product [K(μ5-L1).H2O]n resulted in a dramatic structural transformation into 3D polymeric complex. The observed structural transformation is arising from the coordination through carboxylate as well as both nitro groups. This polymeric complex has been solved in triclinic centrosymmetric space group (Pī) and characterised by elemental analysis, FT-IR spectroscopy, powder X-ray diffraction analysis and single-crystal diffraction analysis. This complex attains high thermal stability up to 423°C. During investigation of various intermolecular interactions, both X-ray diffraction and Hirshfeld surface analysis give comparable results. DFT calculations and X-ray studies show an excellent agreement and resulting molecular geometry depends on the choice of functional, theoretical calculations which were carried out with the B3LYP level of theory using 6–31 G basis set. The complex {[K(L1)].H2O}n is synthesised by dramatic structural transformation into 3D polymer additionally by nitro group coordination. This 3D polymeric complex attains high thermal stability up to 423°C. During investigation of various intermolecular interactions, both X-ray diffraction and Hirshfeld surface analysis give comparable results.