Predicting heats of formation of energetic materials using quantum mechanical calculations

Rice, Betsy M.

doi:10.1016/s0010-2180(99)00008-5

Cited by 340 publications

(292 citation statements)

References 28 publications

Supporting

Mentioning

281

Contrasting

Unclassified

Order By: Relevance

“…In 13 of the 16 cases, the estimate obtained via the RPH AE model is less than the experimentally derived value. And for the three compounds where the RPH AE model estimate is higher than the experimentally derived value-azidocyclopentane, azidocyclohexane, and cyanogen azide-the reliability of the experimentally derived values is Based on the parameters in Rice et al (2000). b ).…”

Section: Conformer Searchesmentioning

confidence: 87%

“…The G2-ae estimates for hydrogen azide, azidomethane, and (anti-)azidoethane reproduce those of Rogers and McLafferty (RM) (1995 estimates for azidomethane and azidoethane are more negative than would be predicted on the basis of experimentally derived results for "higher homologous azides" (1-azidoadamantane, 3-azido-3-ethylpentane and 2-azido-2-phenylpropane) (Wayne et al, 1993), they hypothesize that the G2-ae estimates might be too negative. Rice et al (2000). b See also Rogers and McLafferty (1995).…”

Section: Gas-phase Enthalpies-of-formationmentioning

confidence: 99%

“…Shown in figures 1 and 2, these compounds also have potential as energetic plasticizers, and they could be exploited to prepare novel dendritic structures. ] estimates for performance predictions and wanting to avoid "less than normally reliable" experimentally based determinations , ARDEC asked the U.S. Army Research Laboratory to estimate them via semi-empirical models developed by Rice, Pai, and Hare (RPH) (Rice et al, 2000). Those models include (1) a density functional theory (DFT)-based "atomequivalent" (AE) approach for estimating gas-phase enthalpies-of-formation [ ) 298 ( ].…”

Section: Introductionmentioning

confidence: 99%

“…estimates (Rice et al, 2000). Methods based on high-level treatment of the electronic energy, e.g., the G2 method (Curtiss et al, 1991), are generally considered the most reliable.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Computational Chemistry-Based Enthalpy-of-Formation, Enthalpy-of-Vaporization, and Enthalpy-of-Sublimation Predictions for Azide-Functionalized Compounds

McQuaid¹,

Rice²

2006

View full text Add to dashboard Cite

Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing the burden, to Department of Defense, Washington Headquarters Services, Directorate for Information Operations and Reports (0704-0188), 1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number.

show abstract

Section: Conformer Searchesmentioning

confidence: 87%

Section: Gas-phase Enthalpies-of-formationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…estimates (Rice et al, 2000). Methods based on high-level treatment of the electronic energy, e.g., the G2 method (Curtiss et al, 1991), are generally considered the most reliable.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Computational Chemistry-Based Enthalpy-of-Formation, Enthalpy-of-Vaporization, and Enthalpy-of-Sublimation Predictions for Azide-Functionalized Compounds

McQuaid¹,

Rice²

2006

View full text Add to dashboard Cite

show abstract

“…These two parameters can be calculated by quantum chemical methods [12][13][14][15]. Furthermore, a number of additional parameters such as bond dissociation energies, Mulliken charges and electrostatic potentials, that can provide an indication of the impact sensitivity, can also be computed [16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

A Study of the Detonation Properties, Propellant Impulses, Impact Sensitivities and Synthesis of Nitrated ANTA and NTO Derivatives

Jensen

Moxnes

Kjønstad

et al. 2016

Cent. Eur. J. Energ. Mater.

View full text Add to dashboard Cite

Nitrated derivatives of 5-amino-3-nitro-1,2,4-triazole (ANTA) and 3-nitro-1,2,4-triazol-5-one (NTO) were theoretically characterized with respect to their performance as high explosives and rocket propellants. The detonation velocity and the detonation pressure of the derivatives, calculated with EXPLO5 software, were at the same level or slightly above the performance of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX). The results showed that compositions of 1,3,4-trinitro-1,2,4-triazol-5-one and glycidyl azide polymer (GAP) could give specific impulses just above 2600 m/s in rocket propellants. The sensitivities of the derivatives were evaluated using their heats of detonation, CHNO-ratios, free space in the crystal lattice and N−NO2 bond dissociation energy. The stability and sensitivity of several of the derivatives could be poor due to the low N−NO2 bond dissociation energies. The N−NO2 bond dissociation energies in the derivatives were calculated to be between 41 and 296 kJ/mol when the M06-2X/6-311+G(2d,p) functional was used. Synthetic routes for the most stable derivatives were proposed. In addition, preliminary studies of the chloride-assisted nitrolysis of NTO were performed. The infrared spectrum of the NTO derivative indicated that N−NO2 bonds were formed.

show abstract

Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies

Rousseau

Mathieu

2000

J. Comput. Chem.

View full text Add to dashboard Cite

New atom equivalents are introduced to convert BP/DN**//MMFF energies into formation enthalpies. As a result of using molecular mechanics structures, poor results are obtained for compounds outside the scope of the force field, such as those bearing NF2 groups or some nitrogenous systems. Notwithstanding these limitations, present procedures compare well with the results of previous atom equivalents schemes. Indeed, rms deviations from experiment are below 9 kJ/mol for hydrocarbons, and close to 16 kJ/mol for a variety of compounds reasonably well described by MMFF. The explicit inclusion of thermal and vibrational contributions, using calculated frequencies, does not improve the results. This study demonstrates that cost‐effective approaches to formation enthalpies may be developed on the basis of a combination of DFT with a suitable molecular mechanics force field. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 367–379, 2000

show abstract

Predicting heats of formation of energetic materials using quantum mechanical calculations

Cited by 340 publications

References 28 publications

Computational Chemistry-Based Enthalpy-of-Formation, Enthalpy-of-Vaporization, and Enthalpy-of-Sublimation Predictions for Azide-Functionalized Compounds

Computational Chemistry-Based Enthalpy-of-Formation, Enthalpy-of-Vaporization, and Enthalpy-of-Sublimation Predictions for Azide-Functionalized Compounds

A Study of the Detonation Properties, Propellant Impulses, Impact Sensitivities and Synthesis of Nitrated ANTA and NTO Derivatives

Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies

Contact Info

Product

Resources

About