Application of Nitroazoles

Ларина, Л. И.; Лопырев, В. А.

doi:10.1007/978-0-387-98070-6_4

Cited by 13 publications

(13 citation statements)

References 260 publications

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“…The molecular stability is usually measured by the total energy (for isomers), bond length, bond dissociation energy, frontier molecular orbital energies and their gaps, nitro group charge and so on [1,17,18]. Fukui et al [36] have noticed for the first time the prominent role played by the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) in governing the chemical reactions of the compounds.…”

Section: Frontier Molecular Orbital Energiesmentioning

confidence: 99%

“…Li et al [16] studied NO 2 , NH 2 , NF 2 , and N 3 substituted pyrazoles and suggested for their synthesis as potential compounds for low vulnerable applications. It is known that the presence of NH 2 group(s) and N-oxide bond in the aromatic N-heterocycles increases the heat of formation, crystal density and thus detonation performance [1,17,18]. To our knowledge, there were no such studies on the structure and explosive properties of aminonitropyrazole-2-oxides.…”

mentioning

confidence: 98%

“…Introduction S ynthesis and development of pyrazole based explosives due to their promising heat of formation, good thermal stability, high density and better performance properties is of current interest to explosives chemists [1][2][3][4][5][6][7]. 4-Amino-3,5-dinitro-1H-pyrazole (LLM-116) is known with the decomposition point 178 C and exhibits highest density 1.90 g/cm 3 in the five-membered heterocyclic compounds [8].…”

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confidence: 99%

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A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides

Ravi

Gore

Sikder

et al. 2011

Int J of Quantum Chemistry

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Density functional theory (DFT) calculations at the B3LYP/aug-ccpVDZ level have been carried out to study the geometry and electronic structures, stability, sensitivity and band gap of the possible isomers of aminonitropyrazole-2-oxides. Kamlet-Jacob equations were used to determine the performance properties of model compounds. The performance properties of model compounds P5, P18, P20, P21, P22, and P23 are higher compared with 2, 4,6,8,10,4,6,8,10, and octanitrocubane (ONC). The heat of explosion, density, detonation velocity and detonation pressure are related to the number and positions of NO 2 and NH 2 groups in pyrazole-2-oxide.

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Section: Frontier Molecular Orbital Energiesmentioning

confidence: 99%

mentioning

confidence: 98%

mentioning

confidence: 99%

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A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides

Ravi

Gore

Sikder

et al. 2011

Int J of Quantum Chemistry

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“…Nitropyrazoles have been used as biologically active compounds, including antibiotics or their analogs, agrochemicals, dyestuffs, phosphors, nonlinear optical materials, and, recently, energetic materials. 53 Pyrazoles have been studied as the models of the aromatic systems. In the present study, we performed FLIBS studies of seven different pyrazole samples that differ in the number of nitro groups in their structure.…”

Section: Introductionmentioning

confidence: 99%

Femtosecond Laser-Induced Breakdown Spectroscopy Studies of Nitropyrazoles: The Effect of Varying Nitro Groups

Rao

Soma

2015

Appl Spectrosc

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The technique of femtosecond laser-induced breakdown spectroscopy (FLIBS) was employed to investigate seven explosive molecules of nitropyrazole in three different atmospheres: ambient air, nitrogen, and argon. The FLIBS data illustrated the presence of molecular emissions of cyanide (CN) violet bands, diatomic carbon (C2) Swan bands, and atomic emission lines of C, H, O, and N. To understand the plasma dynamics, the decay times of molecular and atomic emissions were determined from time-resolved spectral data obtained in three atmospheres: air, argon, and nitrogen. The CN decay time was observed to be longest in air, compared to nitrogen and argon atmospheres, for the molecules pyrazole (PY) and 4-nitropyrazole (4-NPY). In the case of C2 emission, the decay time was observed to be the longest in argon, compared to the air and nitrogen environments, for the molecules PY, 4-NPY, and 1-methyl-3,4,5-trinitropyrazole. The intensities of the CN, C2, C, H, O, and N emission lines and various molecular/atomic intensity ratios such as CN/C2, CN(sum)/C2(sum), CN/C, CN(sum)/C, C2/C, C2(sum)/C, (C2 + C) / CN, (C2(sum) + C)/CN(sum), O/H, O/N, and N/H were also deduced from the LIBS spectra obtained in argon atmosphere. A correlation between the observed decay times and molecular emission intensities with respect to the number of nitro groups, the atmospheric nitrogen content, and the oxygen balance of the molecules was investigated. The relationship among the LIBS signal intensity, the molecular/atomic intensity ratios, and the oxygen balance of these organic explosives was also explored.

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“…Special attention has been paid to the development of their application in medicine where so far they are used as antiprotozoal, antifungal, and antibacterial drugs [5–6], as hypoxic cell sensitizers in radiation therapy of cancer [7], or as antiphlogistic drugs [8]. Many derivatives of C -nitroazoles, particularly N -alkylnitroimidazoles being the most often repeating subunit in biologically active compounds, suffer from mutagenic and carcinogenic properties [9]. Therefore the efforts of several research groups are focused on finding new compounds bearing C -nitroazole rings in their structure but exhibiting a less toxic effect.…”

Section: Introductionmentioning

confidence: 99%

Coupling of C-nitro-NH-azoles with arylboronic acids. A route to N-aryl-C-nitroazoles

Kurpet

Dąbrowska²,

Jarosz³

et al. 2013

Beilstein J. Org. Chem.

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SummaryA method for the synthesis of N-aryl-C-nitroazoles is presented. A coupling reaction between variously substituted arylboronic acids and 3(5)-nitro-1H-pyrazole catalyzed by copper salt has been carried out in methanol in the presence of sodium hydroxide to afford the desired N-aryl-C-nitroazoles in good yields. This synthetic route has also been successfully applied to obtain N-phenyl derivatives of 4-nitropyrazole, 2-nitroimidazole, 4(5)-nitroimidazole and 3-nitro-1,2,4-triazole.

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Application of Nitroazoles

Cited by 13 publications

References 260 publications

A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides

A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides

Femtosecond Laser-Induced Breakdown Spectroscopy Studies of Nitropyrazoles: The Effect of Varying Nitro Groups

Coupling of C-nitro-NH-azoles with arylboronic acids. A route to N-aryl-C-nitroazoles

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