Enthalpy of formation of CL-20

Дорофеева, О. В.; Suntsova, Marina A.

doi:10.1016/j.comptc.2015.01.015

Cited by 26 publications

(16 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For isodesmic reaction, the resulting enthalpy of formation was calculated combining the G4 enthalpy of reaction with the enthalpies of formation of reference molecules. The accuracy of experimental D f H 298 values for reference species involved in isodesmic and other balanced reactions was supported by G4 calculations applied to atomization reactions in our previous works [23][24][25].…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

“…A good agreement with experiment was obtained only when the isodesmic reactions were used instead of the atomization reaction. The isodesmic reactions were also successfully applied for estimation of enthalpies of formation of organic azides [24] and cyclic nitramines [25,26]. Because of this, the same approach was used in the present study.…”

Section: Introductionmentioning

confidence: 96%

See 1 more Smart Citation

Enthalpy of formation of guanidine and its amino and nitro derivatives

2015

Self Cite

View full text Add to dashboard Cite

The gas-phase enthalpies of formation (D f H 298 ) of guanidine and its 10 amino and nitro derivatives were calculated using the isodesmic reaction method at the Gaussian-4 level of theory. The enthalpies of sublimation (D sub H 298 ) were estimated in the framework of the Politzer approach that combines the empirical equation for enthalpy of sublimation with the B3LYP/cc-pVTZ calculations of the electronic properties of the molecular surfaces. The enthalpies of sublimation of mono-, di-, and triaminoguanidine were also estimated using experimental data for their salts. On the basis of the calculated D f H 298 (g) and D sub H 298 values, the solid-phase enthalpies of formation were estimated for all guanidine derivatives. A predictive model confirms the available experimental data for guanidine, nitroguanidine, and some of their derivatives. The calculated value of solid-phase enthalpy of formation of high-nitrogen energetic compound 3,6-bis(2-nitroguanidino)-1,2,4,5-tetrazine is also in reasonable agreement with the reported experimental values.

show abstract

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

Enthalpy of formation of guanidine and its amino and nitro derivatives

2015

Self Cite

View full text Add to dashboard Cite

show abstract

“…The structure-property relationships are discussed between these structural factors and the properties. Quantum mechanics [29,30] and molecular dynamics [31][32][33][34][35][36][37][38] methods were used for the prediction of the properties of the designed polymers. The results showed good consistency between our calculations and experiments.…”

Section: Introductionmentioning

confidence: 99%

Pendant Chains Are Not Just Decorations: Investigation of Structure‐Property Relationships of Azido Oxetane Polymers

Ma¹,

Liu²,

Yu³

et al. 2018

Propellants Explo Pyrotec

View full text Add to dashboard Cite

The influence of the structure of azido oxetane polymers, i. e., the location, length and number of the pendant chains on their densities, enthalpies of formation, glass transition temperatures and mechanical properties of the polymers were investigated. The results show that the densities, enthalpies of formation and elastic moduli decrease monotonously as the number and length of the pendant chains increase. Glass transition temperatures has minimum values when there is one or two methane groups (−CH2) on the pendant chains. Moreover, the densities, elastic muduli and the enthalpies of formation increase with the introduction of azido groups. We found that the Tg of the polymers can be at best reduced by 17 K without compromising the energetic or mechanical performances. This study reveals the structure‐property relationships of the azido oxetane polymers and provides guidance on the principles of designing new energetic binders for explosives and rocket propellants.

show abstract

“…Due to the symmetrical structure of PBMNAMO, it is assumed to be easy to crystallize and less exible, which makes it a potential candidate for the "hard segment" of thermoplastic elastomers. 25 Computer simulations have been testied to be effective and reliable in the prediction of properties of materials; [26][27][28][29][30][31][32][33][34][35][36][37][38] means such as quantum mechanics [26][27][28] and molecular dynamics [29][30][31][32][33][34][35][36][37][38] allow high-ux designing and screening of new materials at lower costs compared to one-by-one experimentation. Dorofeeva 27 calculated the enthalpy of formation of hexanitrohexaazaisowurtzitane (CL-20) using the quantum mechanics method; the results showed good consistency with those of the experiments.…”

Section: Introductionmentioning

confidence: 99%