Empirical Method for the Prediction of Heat of Formation of Organic High Energy Molecules

Das, Sushanta K.; Narasimhan, Venkataraman

doi:10.14429/dsj.56.1879

Cited by 4 publications

(1 citation statement)

References 16 publications

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“…However, additional parameters are taken into account to consider the impact of strain, resonance, and conjugation. Additivity methods cannot be applied to compounds with unusual chemical structures, such as EMOFs [33,34]. Due to the computational intensity required, quantum mechanical calculations are typically limited to relatively small molecules [35].…”

Section: Chemical Thermodynamics and Thermochemistrymentioning

confidence: 99%

Simple Method for Predicting the Heats of Formation of Energetic Metal–Organic Frameworks

Zeinab Dalirandeh,

Jafari,

Mousaviazar

2024

Russ. J. Phys. Chem.

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The heats of formation (HOF) of energetic materials is crucial in determining their performance. A novel approach has been introduced to accurately predict the condensed phase HOF of energetic metal-organic frameworks (EMOFs). The experimental condensed phase HOF data of 63 EMOFs were utilized to develop and evaluate the model. This model relies on particular chemical bonds, elemental composition, and some of the specific structural parameters that can be obtained from the chemical structures of EMOFs. This model can be easily applied to EMOFs with intricate compositions and structures, without the need for complicated computer codes. Statistical parameters along with the internal and external validation approaches were employed to assess the accuracy, precision, goodness-of-fit, and goodness-of-prediction of the model. Values of the coefficients of determination in training set, as well as internal and external validation, i.e., R2, $${\text{Q}}_{{{\text{LOO}}}}^{2}$$, $${\text{Q}}_{{5{\text{-fold}}}}^{2}$$, and $$R_{{{\text{External}}}}^{2}$$ are 0.96, 0.93, 0.91, and 0.94, respectively.

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Section: Chemical Thermodynamics and Thermochemistrymentioning

confidence: 99%

Simple Method for Predicting the Heats of Formation of Energetic Metal–Organic Frameworks

Zeinab Dalirandeh,

Jafari,

Mousaviazar

2024

Russ. J. Phys. Chem.

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Assessing the Detonation Performance of New Tetrazole Base High Energy Density materials

Jafari

Ghani

Keshavarz

et al. 2018

Propellants Explo Pyrotec

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Tetrazole derivatives containing energetic groups can be considered as high energy density materials due to their high positive standard enthalpies of formation and high densities. The effects of two energetic groups ÀNO 2 and ÀN 3 as well as stabilizing group ÀNH 2 and methyl group are investigated for assessment of detonation performance of 50 tetrazole derivatives where 12 derivatives have been synthesized. The velocities of detonation and detonation pressures are estimated on the basis of two new predictive methods, which require the condensed phase standard enthalpy of formation (D f H8 c ) and crystal density(1). Quantum mechanical and quantitative structure-property relationship (QSPR) methods are used for calculation of D f H8 c . In order to calculate the 1 values, the electrostatic potentials mapped onto the 0.001 a.u. isosurface of electron densities of isolated molecules is used. Detonation performances of tetrazole derivatives are compared to three common high explosives, i. e. TNT, RDX, and HMX. Among many tetrazole derivatives, four new tetrazole derivatives are introduced as new potential high energy density materials.

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A Reliable Method for Prediction of the Condensed Phase Enthalpy of Formation of High Nitrogen Content Materials through their Gas Phase Information

et al. 2016

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The condensed phase standard enthalpy of formation of energetic materials plays important role in assessment of their detonation and combustion performance. High nitrogen content materials can be considered as high-performance energetic materials because they have relatively high positive values of the condensed phase heat of formation. Two new models were presented for prediction of the condensed phase standard enthalpy of formation for compounds containing more than 50 % of nitrogen. The new models need the calculated values of gas phase standard enthalpies of formation, which were calculated on the basis of B3LYP/6-31G* method or the semiempirical PM6 method. Moreover, the effects of some structural parameters, such as hydrogen bonding, were considered in order to increase the accuracy of models. Reliability of the new models has been confirmed as compared with several of the best and new available methods.[a] Dr.

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Empirical Method for the Prediction of Heat of Formation of Organic High Energy Molecules

Cited by 4 publications

References 16 publications

Simple Method for Predicting the Heats of Formation of Energetic Metal–Organic Frameworks

Simple Method for Predicting the Heats of Formation of Energetic Metal–Organic Frameworks

Assessing the Detonation Performance of New Tetrazole Base High Energy Density materials

A Reliable Method for Prediction of the Condensed Phase Enthalpy of Formation of High Nitrogen Content Materials through their Gas Phase Information

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