Synthesis, crystal structure and theoretical investigation of two infinite two-dimensional supra-molecular compounds

Two supra-molecular compounds: (1,1′-biphenyl)-4,4′-diammonium bis(3,5-dinitrobenzoate) (1) and 4,4′-methylene bis(benzenammonium) bis(3,5-dinitrobenzoate) monohydrate (2) were synthesized and characterized by IR spectrum, UV spectrum and element analysis. The single crystal structure analysis indicates that these compositions in two compounds are linked through N–H⋯O and O–H⋯O hydrogen bonds into infinite two-dimensional structure. Moreover, theoretical investigation was performed by using RHF/6-31G(d) method, and their stabilities, frontier molecular orbital composition and Mulliken charge distribution were discussed.