LAUSR

Abstract Two new picrate salts, namely, 1, 4-diaza bicyclo(2,2,2)octanium picrate [DABCOP] and Furan-2yl methanaminium picrate [FMP] has been successfully crystallized by Slow Evaporation Solution growth Technique (SEST). The crystal and molecular structures have been determined by single crystal X-ray diffraction method. The crystal packings of the both the crystals feature classical N H⋯O hydrogen bonds and C H⋯O interactions. In DABCOP, each diaza molecule is linked to the picric acid which forms cyclic R 4 4 (19) and R 4 4 (18) motifs. In FMP, most of the ortho related nitro group in anion are involved in N H⋯O hydrogen bonding network forming five ring R 1 2 (6), R 2 1 (4), R 2 4 (4), R 1 2 (6), and R 2 2 (5) motifs. Also, a weak C H⋯O interaction forming a dimer R 2 2 (8) motif with donor-acceptor distance of 3.413(2) A. Based on the Hartree-Fock (HF) and Density Functional Theory (DFT) method with 6–311++G (d,p) basis set, the molecular vibrational bands were interpreted. HOMO and LUMO analysis of the molecules were calculated using corresponding methods with the same basis set. In addition, Mulliken charge analysis and thermodynamic properties were calculated. Hirshfeld surface analysis and associated two dimensional fingerprint plots show intermolecular contacts and their relative contribution via colored contour approach.