Ab initio calculation of the thermochemical properties of polysulphanes (H2Sn)

Suleimenov, O.M.; Ha, Tae–Kyu

doi:10.1016/s0009-2614(98)00512-0

Cited by 49 publications

(36 citation statements)

References 14 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The structures of nitroiminotetrazolate salts 1-10 are supported by IR, and 1 H, 13 C, and 15 N NMR spectroscopic data as well as elemental analysis. Structural confirmation of bis(hydrazinium) ethylene bis(5-nitroiminotetrazolate) (1) and 1,2,4,5-tetrazino-3,6-bis(hydrazinium) ethylene bis(5-nitroiminotetrazolate) (6) by singlecrystal X-ray diffraction analyses are given in Figure 1.…”

Section: Resultsmentioning

confidence: 86%

See 1 more Smart Citation

Energetic Ethylene‐ and Propylene‐Bridged Bis(nitroiminotetrazolate) Salts

Joo

Shreeve

2009

Chemistry A European J

View full text Add to dashboard Cite

High energy density materials with ethylene- and propylene bis(5-nitroiminotetrazolate) as the anions are reported; all salts were fully characterized by IR, and (1)H, (13)C, and (15)N NMR spectroscopy as well as elemental analyses. In addition, the heats of formation (DeltaH(f)) and the detonation pressures (P) and velocities (D) were calculated.The synthesis and detonation properties of high energy density materials with ethylene- and propylene bis(nitroiminotetrazolate) as the anions are reported; all salts were fully characterized by IR, and (1)H, (13)C, and (15)N NMR spectroscopy as well as elemental analyses. In addition, the heats of formation (DeltaH(f)) were calculated with the Gaussian 3.0 suite of programs. By using the experimental values for the densities of the nitroiminotetrazolate salts, the detonation pressures (P) and velocities (D) were calculated using Cheetah 5.0.

show abstract

Section: Resultsmentioning

confidence: 86%

“…Atomization energies were calculated by the G2 method. [13] All of the optimized structures were characterized to be true local energy minima on the potential-energy surface without imaginary frequencies.…”

Section: Resultsmentioning

confidence: 99%

Energetic Ethylene‐ and Propylene‐Bridged Bis(nitroiminotetrazolate) Salts

Joo

Shreeve

2009

Chemistry A European J

View full text Add to dashboard Cite

show abstract

“…129 Ab-initio calculations of torsional angles for polysulfanes (H 2 S n , n = 2...6) has been reported by Suleimenov and Tae-Kyu Ha. 130 The rotational barrier about an S-S bond in a sulfur chain is found to be between 6 and 10 kcal/mol [130][131][132] as compared to that of the rotational barrier of the central C-C bond of butane, which is around 4 kcal/mol. This means that the S-S bond lengths and bond angles are effectively rigid and only bond rotations need to be considered.…”

Section: A Conformational Analysis Of Sulfur and Isoprene Chainsmentioning

confidence: 99%

Sulfur Vulcanization of Natural Rubber for Benzothiazole Accelerated Formulations: From Reaction Mechanisms to a Rational Kinetic Model

Ghosh

Katare

Patkar

et al. 2003

Rubber Chemistry and Technology

215

228

View full text Add to dashboard Cite

The chemistry of accelerated sulfur vulcanization is reviewed and a fundamental kinetic model for the vulcanization process is developed. The vulcanization of natural rubber by the benzothiazolesulfenamide class of accelerators is studied, where 2-(morpholinothio) benzothiazole (MBS) has been chosen as the representative accelerator. The reaction mechanisms that have been proposed for the different steps in vulcanization chemistry are critically evaluated with the objective of developing a holistic description of the governing chemistry, where the mechanisms are consistent for all reaction steps in the vulcanization process. A fundamental kinetic model has been developed for accelerated sulfur vulcanization, using population balance methods that explicitly acknowledge the polysulfidic nature of the crosslinks and various reactive intermediates. The kinetic model can accurately describe the complete cure response including the scorch delay, curing and the reversion for a wide range of compositions, using a single set of rate constants. In addition, the concentration profiles of all the reaction intermediates as a function of polysulfidic lengths are predicted. This detailed information obtained from the population balance model is used to critically examine various mechanisms that have been proposed to describe accelerated sulfur vulcanization. The population balance model provides a quantitative framework for explicitly incorporating mechanistically reasonable chemistry of the vulcanization process.

show abstract

“…The geometric optimization of the structures and frequency analyses were accomplished with B3LYP and the 6-31+G** basis set [15], and single point energies were calculated at the MP2/6-311++G** level. Atomization energies were calculated according to the G2 method [16].…”

Section: Methodsmentioning

confidence: 99%

Synthesis and Theoretical Studies of a New Insensitive Explosive, 2'-methyl-3-nitro-2'H-[1, 3'-bi(1,2,4-triazole)]-5, 5'-diamine

Luo

Liu

et al. 2017

Cent. Eur. J. Energ. Mater.

View full text Add to dashboard Cite

Abstract:A new insensitive energetic material 2'-methyl-3-nitro-2'H-[1,3'-bi(1,2,4-triazole)]-5,5'-diamine (1) was prepared by a three-step synthesis from commercially available chemicals. The energetic title compound was comprehensively characterized by various means, including FT-IR, multinuclear ( 1 H, 13 C, 14 N) NMR spectroscopy, elemental analysis, HPLC and thermal analysis. The sensitivities of the synthesized material towards various external stimuli (impact, friction) were determined according to the BAM method. The optimized structure and related thermodynamic parameters were obtained at the DFT-B3LYP/6-31+G** theoretical level. The detonation properties of the material were also predicted according to the Kamlet-Jacobs formulae and the Monte-Carlo method. The results show that the density, heat of formation, detonation velocity, detonation pressure, impact sensitivity and purity were 1.83 g/cm 3 , 369 kJ/mol, 7.52 km/s, 25.4 GPa, 82.3 J and 97.7%, respectively. In addition, the compound was an insensitive high explosive which could meet the requirements of high energetic materials.

show abstract

Ab initio calculation of the thermochemical properties of polysulphanes (H2Sn)

Cited by 49 publications

References 14 publications

Energetic Ethylene‐ and Propylene‐Bridged Bis(nitroiminotetrazolate) Salts

Energetic Ethylene‐ and Propylene‐Bridged Bis(nitroiminotetrazolate) Salts

Sulfur Vulcanization of Natural Rubber for Benzothiazole Accelerated Formulations: From Reaction Mechanisms to a Rational Kinetic Model

Synthesis and Theoretical Studies of a New Insensitive Explosive, 2'-methyl-3-nitro-2'H-[1, 3'-bi(1,2,4-triazole)]-5, 5'-diamine

Contact Info

Product

Resources

About