It has been known for decades that high performances for explosives (as characterized by detonation velocity D, detonation pressure P, or Gurney energy EG) are connected with high impact sensitivities, i.e., low values of the drop weight impact height h50. This trade-off is theoretically substantiated for the first time. It stems from the primary role of the amount of chemical energy evolved per atom for both performance and sensitivity. Under realistic assumptions, log(h50) increases linearly with D–4 or equivalently with P–2 or EG–1. This prediction proves consistent with experimental data for nonaromatic nitro compounds. The occurrence of different explosophores on the same molecule is suggested as a factor influencing the performance-sensitivity trade-off. Finally, it is shown that a large body of data may be explained by the present approach, which naturally integrates thermodynamic (energy content) as well as kinetic (activation energies) aspects. This model should help in designing powerful high en...

Sensitivity of Energetic Materials: Theoretical Relationships to Detonation Performance and Molecular Structure

5-Fluoro-1H-indole-2,3-dione-triazoles- synthesis, biological activity, molecular docking, and DFT study

Synthesis, characterization, α-glucosidase inhibition and molecular modeling studies of some pyrazoline-1H-1,2,3-triazole hybrids

A new series of 1,2,3-triazole hybrids containing either 2- or 4-hydroxyphenyl benzothiazole (2- or 4-HBT) and naphthalen-1-ol or 8-hydroxyquinoline (8-HQ) was synthesized in high yields and fully characterized. In vitro DNA binding studies with herring fish sperm DNA (hs-DNA) showed that quinoline- and 2-HBT-linked 1,2,3-triazoles of shorter alkyl linkers such as 6a are better with a high binding affinity (3.90 × 105 L mol-1) with hs-DNA as compared to naphthol- and 4-HBT-linked 1,2,3-triazoles bound to longer alkyl linkers. Molecular docking of most active 1,2,3-triazoles 6a-f showed high binding energy of 6a (-8.7 kcal mol-1). Also, compound 6a displayed considerable antibacterial activity and superior antifungal activity with reference to ciprofloxacin and fluconazole, respectively. The docking results of the fungal enzyme lanosterol 14-α-demethylase showed high binding energy for 6a (-9.7 kcal mol-1) involving dominating H-bonds, electrostatic interaction, and hydrophobic interaction. The absorption, distribution, metabolism, and excretion (ADME) parameter, Molinspiration bioactivity score, and the PreADMET properties revealed that most of the synthesized 1,2,3-triazole molecules possess desirable physicochemical properties for drug-likeness and may be considered as orally active potential drugs. The electrophilicity index and chemical hardness properties were also studied by density functional theory (DFT) using the B3LYP/6-311G(d,p) level/basis set.

1,2,3-Triazoles of 8-Hydroxyquinoline and HBT: Synthesis and Studies (DNA Binding, Antimicrobial, Molecular Docking, ADME, and DFT).

During the present investigation, two new sulfonamide-based Schiff base ligands, 4-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide (L1) and 4-{[1-(2-hydroxyphenyl)ethylidene]amino}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide (L2), have been synthesized and coordinated with the transition metals (V, Fe, Co, Ni, Cu and Zn). The ligands were characterized by their physical (color, melting point, yield and solubility), spectral (UV–Vis, FT-IR, LC–MS, 1H NMR and 13C NMR) and elemental data. The structures of the metal complexes (1)–(12) were evaluated through their physical (magnetic and conductance), spectral (UV–Vis, FT-IR and LC–MS) and elemental data. The molecular geometries of ligands and their selected metal complexes were optimized at their ground state energies by B3LYP level of density functional theory (DFT) utilizing 6-311+G (d, p) and LanL2DZ basis set. The first principle study has been discussed for the electronic properties, the molecular electrostatic possibilities as well as the quantum chemical identifiers. An obvious transition of intramolecular charge had been ascertained from the occupied to the unoccupied molecular orbitals. The UV–Vis analysis was performed through time-dependent density functional theory (TD-DFT) by CAM-B3LYP/6-311+G (d, p) function. The in vitro antimicrobial activity was studied against two fungal (Aspergillus niger and Aspergillus flavus) and four bacterial (Staphylococcus aureus, Klebsiela pneumoniae, Escherichia coli and Bacillus subtilis) species. The antioxidant activity was executed as antiradical DPPH scavenging activity (%), total iron reducing power (%) and total phenolic contents (mg GAE g−1). Additionally, enzyme inhibition activity was done against four enzymes (Protease, α-Amylase, Acetylcholinesterase and Butyrylcholinesterase). All the synthetic products exhibited significant bioactivity which were found to enhance upon chelation due to phenomenon of charge transfer from metal to ligand.

New organosulfur metallic compounds as potent drugs: synthesis, molecular modeling, spectral, antimicrobial, drug likeness and DFT analysis

New derivatives of 5,5′,5″-tris(tetrazolyl)amine (H3tta) are designed by replacing N–H with N–NO2 and N–OH groups. Two H3tta derivatives (B and F) were selected for the design of 1:1 (cation:anion) energetic salts. Their heats of formation (HOF) and densities were predicted and combined to estimate the velocities of detonation (VOD) and detonation pressures (DP). Impact sensitivity of H3tta compounds containing nitramine functionality was assessed using h50, free space in a crystal lattice, and heats of detonation (Q). The calculated explosive power index about picric acid showed that most of the H3tta compounds and salts can be used as potential energetic materials. Those compounds and salts were found to exhibit superior detonation performance when compared with RDX and HMX. According to our results, newly designed H3tta derivatives may be used to develop high-performance energetic materials with lower sensitivity.

Computer-Aided Design of Energetic Tris(tetrazolyl)amine Derivatives and Salts

Cellulose‐Supported CuI‐Nanoparticles‐Mediated Green Synthesis of Trifluoromethylbenzoate‐Linked Triazoles for Pharmacological & DFT study

Six nitramines (N1-6) were designed with all possible arrangements of N-NO2 groups on a cyclic skeleton and structural optimization was performed using the density functional theory (DFT). We observed that all nitramines have high positive heats of formation proportionate to the number of N-NO2 groups in their molecular structure. Among the designed nitramines, N5 and N6 have crystal densities of 1.77 and 1.81 g cm(-3), respectively, which lead to reasonable respective detonation velocities (D = 8.70 and 9.07 km s(-1)) and detonation pressures (P = 33.23 and 36.57 GPa) comparable to those of RDX. To understand the relationship between sensitivity and molecular structure, bond dissociation energies, impact sensitivities (h 50), free space in crystal lattice, imbalance between the positive and negative surface potentials and heats of detonation (Q) were investigated. The comparable performance of N5 and N6 with RDX highlights the potential application of these nitramine derivatives as high energy materials and also supports the advantage of N-N bonds in the backbone and substitution of N-NO2 groups. Graphical Abstract Electrostatic potential on the 0.001 electron/bohr(3) molecular surface of N6.

Molecular design and screening of energetic nitramine derivatives.

Quantum-chemical design of tetrazolo[1,5-b][1,2,4,5]tetrazine based nitrogen-rich energetic materials

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