Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1205, 2020 (SCI-Expanded)
© 2019In order to broaden the practical applications of Picric acid (PA), salts of PA have been synthesised with 2,3-diaminotoluene (PIC:23DAT), and 2,4-diaminotoluene (PIC:24DAT). This paper was discussed their synthesis, structural characterisation and supramolecular interactions. Salt formation was also observed between the phenolate hydrogen and amino groups. X-ray diffraction data shows that the salts are primarily formed through host-guest π … π stacking face-to-face interactions these non-covalent interactions govern the structures of the salts. Hirshfield surfaces and associated fingerprint plots of the salts were examined and the results indicated that the structures are stabilized by H⋯H, O⋯H, O⋯O, N⋯H and C⋯C (π … π) intermolecular interactions. The enthalpies of formation, the optimized structures, molecular total energies, frontier orbit energies, and HOMO-LUMO gaps of each compound were calculated using Gaussian 09; and detonation performances were calculated by using the EXPLO5 software. The results show that face-to-face π-stacking constructed by large π-bonded molecules and strong intra-intermolecular hydrogen bonding, which promote insensitivity in energetic materials. Both PIC:23DAT and PIC:24DAT salts were found to be approximately 80% less impact sensitive than PA.