Highly energetic nitrogen species: Reliable energetics via the correlation consistent Composite Approach (ccCA)

Jorgensen, Kameron R.; Oyedepo, Gbenga A.; Wilson, Angela K.

doi:10.1016/j.jhazmat.2010.11.035

Cited by 59 publications

(26 citation statements)

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“…and referenced to the experimental enthalpies of formation for the reactants [9]. The computed specific enthalpy of formation of CLL-1 (3.35 kJ g À1 ) is more than twice that of hexanitrohexaazaisowurtzitane (aka CL-20;~H f (298) g = 1.59 kJ g À1 ) [10] and approaches those of other theoretically predicted (but unconfirmed experimentally) heterocyclic tetrazine-containing compounds ditetrazinetetroxide and iso-ditetrazinetetroxide (DTTO and isoDTTO) each with H f (298) g = 4.85 kJ g À1 [11]. The enthalpy of sublimation has been estimated to be 83.7 kJ mol À1 using methods employed by Byrd and Rice [12], yielding a solid state heat of formation of 947.3 kJ mol À1 .…”

Section: Structure and Enthalpy Of Formationmentioning

confidence: 90%

Tetrakis(nitratoxycarbon)methane (Née CLL‐1) as a Potential Explosive Ingredient: a Theoretical Study

Buszek

Lindsay

Boatz

2013

Propellants Explo Pyrotec

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Ab initio electronic structure calculations at the MP2/cc‐pVTZ level predict the vibrational stability of the theoretical molecule tetrakis(nitratoxycarbon)methane, designated CLL‐1. The gas phase enthalpy of formation, predicted to be +1029.3 kJ mol−1 using the G3(MP2) method, and the estimated density of 1.87 g cm−3 are used to predict the explosive performance properties using the equilibrium thermochemical code CHEETAH. The predicted detonation velocity (8.61 km s−1) and pressure (33.1 GPa) are similar to those of RDX, but with a significantly higher detonation temperature (6740 K). Finally, the stability of this theoretical molecule is investigated by calculating the lowest energy unimolecular decomposition pathways of the HCO3N model compound as well as barriers to rearrangement upon interaction of two HCO3N molecules.

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Section: Structure and Enthalpy Of Formationmentioning

confidence: 90%

Tetrakis(nitratoxycarbon)methane (Née CLL‐1) as a Potential Explosive Ingredient: a Theoretical Study

Buszek

Lindsay

Boatz

2013

Propellants Explo Pyrotec

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“…The reference energies were determined from a series of single-point energy calculations using aug-cc-pVnZ-PP [where n = D, T and Q] basis sets. Separate extrapolations of the HF and MP2 correlation energies to their respective CBS limits were done because, as shown in previous studies, [25,38] the HF and MP2 energies converge at different rates to the CBS limit. Thus, separate extrapolation schemes provide better accuracy.…”

Section: àEðb3lypmodelþ ð1þmentioning

confidence: 99%

Oxidative Addition of the C_αC_β Bond in β‐O‐4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential‐Based ccCA‐ONIOM Method

Oyedepo

Wilson

2011

ChemPhysChem

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A multi-level multi-layer QM/QM method, the relativistic pseudopotential correlation-consistent composite approach within an ONIOM framework (rp-ccCA-ONIOM), was applied to study the oxidative addition of the C(α)-C(β) bond in an archetypal arylglycerol β-aryl ether (β-O-4 linkage) substructure of lignin to Ni, Cu, Pd and Pt transition metal atoms. The chemically active high-level layer is treated using the relativistic pseudopotential correlation-consistent composite approach (rp-ccCA), an efficient methodology designed to reproduce an accuracy that would be obtained using the more computationally demanding CCSD(T)/aug-cc-pCV∞Z-PP, albeit at a significantly reduced computational cost, while the low-level layer is computed using B3LYP/cc-pVTZ. The thermodynamic and kinetic feasibilities of the model reactions are reported in terms of enthalpies of reactions at 298 K (ΔH°(298)) and activation energies (ΔH-act). The results obtained from the rp-ccCA:B3LYP hybrid method are compared to the corresponding values using CCSD(T) and several density functionals including B3LYP, M06, M06 L, B2PLYP, mPWPLYP and B2GP-PLYP. The energetics of the oxidative addition of CC bond in ethane to Ni, Cu, Pd and Pt atoms are also reported to demonstrate that the rp-ccCA method effectively reproduces the accuracy of the CCSD(T)/aug-cc-pCV∞Z method. Our results show that in the catalytic activation of the C(α)-C(β) bond of β-O-4, the use of platinum metal catalysts will lead to the most thermodynamically favored reaction with the lowest activation barrier.

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“…Nitrogen-rich compounds are easier to achieve oxygen balance and exhibit larger density [4,5]. Therefore, nitrogen-rich compounds used as propellants, gas generating composition and insensitive explosives have many potential applications for military purposes or civilian fields [6][7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Thermal behaviors of a novel nitrogen-rich energetic compound

Zhai²,

et al. 2016

J Therm Anal Calorim

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A new nitrogen-rich energetic material, hydrazinium 3,5-dinitroamino-1,2,4-triazole (HDNAT), was synthesized.Thermal behavior and non-isothermal decomposition kinetics of HDNAT were studied with DSC and TG/DTG methods. The non-isothermal decomposition kinetic equation is da dT ¼ 10 19:37 b 6ð1 À aÞ 2=3 ½1 À ð1 À aÞ 1=3 1=2 expðÀ188:6 Â 10 3 =RTÞ. Self-accelerating decomposition temperature and critical temperature of thermal explosion of HDNAT are 168.1 and 178.1°C, respectively. Specific heat capacity of HDNAT was determined with a micro-DSC method and the molar heat capacity is 258.96 J mol -1 K -1 at 298.15 K. Adiabatic time-to-explosion of HDNAT is about 100 s. The impact sensitivity, friction sensitivity, detonation velocity and detonation pressure of HDNAT are [13.1 J, 84 %, 9.0 km s -1 and 36.0 GPa, respectively.

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Highly energetic nitrogen species: Reliable energetics via the correlation consistent Composite Approach (ccCA)

Cited by 59 publications

References 59 publications

Tetrakis(nitratoxycarbon)methane (Née CLL‐1) as a Potential Explosive Ingredient: a Theoretical Study

Tetrakis(nitratoxycarbon)methane (Née CLL‐1) as a Potential Explosive Ingredient: a Theoretical Study

Oxidative Addition of the C_αC_β Bond in β‐O‐4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential‐Based ccCA‐ONIOM Method

Thermal behaviors of a novel nitrogen-rich energetic compound

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Highly energetic nitrogen species: Reliable energetics via the correlation consistent Composite Approach (ccCA)

Cited by 59 publications

References 59 publications

Tetrakis(nitratoxycarbon)methane (Née CLL‐1) as a Potential Explosive Ingredient: a Theoretical Study

Tetrakis(nitratoxycarbon)methane (Née CLL‐1) as a Potential Explosive Ingredient: a Theoretical Study

Oxidative Addition of the CαCβ Bond in β‐O‐4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential‐Based ccCA‐ONIOM Method

Thermal behaviors of a novel nitrogen-rich energetic compound

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Oxidative Addition of the C_αC_β Bond in β‐O‐4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential‐Based ccCA‐ONIOM Method