Synthesis and Crystal Structures of Alkali and Alkaline Earth Metal Complexes of 3,5‐Dinitropyrazolyl‐4‐carboxylate

Abstract

The synthesis and crystal structures of 3,5-dinitro-1H-pyrazolyl-4-carboxylic acid (H 2 dnpzc) and its four complexes with Ca 2+ , Ba 2+ , Na + and K + are reported in this paper. Ca(dnpzc)·5H 2 O exhibits a 1D polymeric structure, whereas Ba(dnpzc)·4H 2 O possesses a 2D structure. The structure of Na 2 (dnpzc)·4H 2 O consists of 2D layers of [Na(dnpzc)]n and 1D chains of [Na(H 2 O) 3 ] + n . K 2 (dnpzc)·H 2 O has a true 3D structure. It was observed that the doubly deprotonated ligand

Insights into Structural and Energetic Features of 3,5-Dinitropyrazole-4-carboxylic Acid and Its Energetic Salts

“…Initially, 4-methyl-3,5-dinitropyrazole was synthesized based on the previously reported method. 37 Further oxidation of 4methyl-3,5-dinitropyrazole using K 2 Cr 2 O 7 and H 2 SO 4 was performed for 24 h, which gave CDNP in 86% yield. All the dicationic energetic salts (2−7) were obtained via a simple neutralization reaction by reacting CDNP with two equiv of bases in acetonitrile.…”

Investigation of Structural Transformation of a Chain-like Silver(I) Pyrazolate into a Triangular Isomer

“…Unless otherwise noted, all commercial materials were used as received without further purification. 4-Methyl-3,5-dinitro-1 H -pyrazole was prepared according to a published procedure . Elemental analyses (EA) of C, H, and N were performed on a Vario EL cube elemental analyzer.…”

“…4-Methyl-3,5-dinitro-1H-pyrazole was prepared according to a published procedure. 33 Elemental analyses (EA) of C, H, and N were performed on a Vario EL cube elemental analyzer. PXRD experiments were obtained on a PANalytical X'Pert Pro diffractometer.…”

“…It is noted that the nitro group and the pyrazolyl ring with which it is attached are nearly coplanar in [Ag(mdnpz)] n and other complexes of nitropyrazole reported in this paper and our recent publications. 33,40 This structural feature might arise from a conjugate between nitro group and pyrazolyl ring, leading to a restriction on the rotation of nitro group around the C pz −N nitro bond. As a result, the adjacent nitro groups would be too crowded, if an ideal chain of [Ag(mdnpz)] n were formed (for instance, all the atoms are located in the same plane with the motif of pz−Ag−pz in a trans configuration).…”

Insight into melting point differences of dinitroimidazoles and dinitropyrazoles from the perspective of intermolecular interactions

“…1d). Dinitroimidazole (DNI) and dinitropyrazole (DNP), along with their homologues, [21][22][23][24][25][26][27] possess similar molecular frameworks but exhibit distinct melting points. On the one hand, few studies have been conducted to analyse and explain these differences.…”