Interaction of TNT and Aluminum – A DFT Treatment

Türker, Lemi

doi:10.1002/zaac.201400436

Cited by 3 publications

(2 citation statements)

References 13 publications

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“…The sensitivity of explosives is related with the HOMO-LUMO energy gap. If it has narrowed the gap of the explosive is more sensitive [20]. Explosive encapsulated microspheres were important techniques for trace explosive detection because of their precise size, shape, and composition [21] so the stability of them would be investigated in different phases by using the Gaussian 09W [22].…”

Section: Resultsmentioning

confidence: 99%

A theoretical investigation of TNT in different phases by using DFT

Gökalp

2019

Turkish Computational and Theoretical Chemistry

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2,4,6-Trinitrotoluene (TNT) is an important aromatic organic based explosives. The computational analysis of the effect of phases (ethanol, methanol, and water) is essential to determine the sensitivity of it. In this study; I investigate the stability, the reactivity of TNT in different phases by using density functional theory (DFT). The results suggest optimization approaches for TNT based on DFT methods B3LYP functional and 6-31G containing polarizing functions (d,p) basis set for these explosives by selecting the sensitive phase of the explosive analyte.

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Section: Resultsmentioning

confidence: 99%

A theoretical investigation of TNT in different phases by using DFT

Gökalp

2019

Turkish Computational and Theoretical Chemistry

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“…HOMO, LUMO, Δ (LUMO-HOMO), dipole moment, electronegativity (χ), chemical hardness (η) and maximum charge transfer parameter [ΔNmax = -( EHOMO + ELUMO)/2(ELUMO -EHOMO)] values of PETN molecule in different solvents are given in Table 7. [80][81][82]. A simple description of the electronegativity is the force of an atom to attract bonding electrons.…”

Section: Oxygen Balance/contentmentioning

confidence: 99%

Pentaeritritol Tetranitratın Patlama Parametreleri ve Farklı Çözücülerdeki Bazı Yapı Tanımlayıcıları - Hesaplamalı Çalışma

Hilal

Önal

Mert

2021

Düzce Üniversitesi Bilim Ve Teknoloji Dergisi

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Pentaerythritol tetranitrate (PETN, C5H8N4O12) is a relatively stable explosive nitrate ester molecule. It has been widely used in various military and public industrial productions. In this study, the solubility tendency of PETN in different organic solvents was investigated theoretically. Several physicochemical parameters of PETN such as density, detonation pressure, temperature, rate and products of detonation reaction were investigated using the B3LYP functional and basic set of polarization functions (d, p) containing 6-31G**. The obtained results have been compared with the literature values. Furthermore, the stability and reactivity of PETN in acetone, diethyl ether, ethanol, tetrahydrofuran, toluene and methylene chloride were examined. Results revealed toluene is a good solvent to increase the explosive properties of PETN.

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Synthesis, spectroscopic characterization, crystal structure and computational studies of two new N-aroyl-N′-(2,4,6-tribromophenyl)thioureas

Arslan,

Aydin

2024

Eur J Chem

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Two new compounds, N-benzoyl-N'-tribromophenylthiourea (I) and 4-nitrobenzoyl-N'-tribromophenylthiourea (II), were synthesized and characterized by 1H NMR, 13C NMR, IR, and X-ray single crystal diffraction techniques. The molecular geometry of compounds I and II in the ground state has been calculated by using the density functional theory (DFT) method with the B3LYP/6-311G(d,p) basis set and compared with the experimental data. The calculated results show that the optimized geometry can reproduce well the crystal structural parameters. A detailed vibrational spectral analysis has been carried out, and assignments of the observed fundamental bands have been proposed on the basis of peak positions. The scaled theoretical frequencies show very good agreement with the experimental values. Frontier molecular orbitals energies (HOMO and LUMO), energy gap, and global chemical reactivity parameters such as ionization potential, electron affinity, chemical hardness, and chemical softness have been calculated, and the sites of electrophilic and nucleophilic regions where the molecular interactions likely to happen are identified. The molecular electrostatic potential and thermodynamic properties of the title compounds were investigated by theoretical calculations.

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Interaction of TNT and Aluminum – A DFT Treatment

Cited by 3 publications

References 13 publications

A theoretical investigation of TNT in different phases by using DFT

A theoretical investigation of TNT in different phases by using DFT

Pentaeritritol Tetranitratın Patlama Parametreleri ve Farklı Çözücülerdeki Bazı Yapı Tanımlayıcıları - Hesaplamalı Çalışma

Synthesis, spectroscopic characterization, crystal structure and computational studies of two new N-aroyl-N′-(2,4,6-tribromophenyl)thioureas

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