Calculating Heat of Formation of some High Nitrogen Energetic Materials Using DFT

Calculating Heat of Formation of some High Nitrogen Energetic Materials Using DFT

Conference proceedings

High Nitrogen Energetic Materials (HNEM) have been used widely for both civilian and military applications. To characterize explosive properties of energetic materials the heat of formation is found to be predictive in the gas or solid state. Computational chemical investigations of HNEM materials can help in predicting the properties and performances before the potentially dangerous and expensive synthesis. In this work we calculated energy contributions (electronic, zero point vibrational energy (ZPVE), thermal correction enthalpy (TCH)) of eight high nitrogen energetic compounds and reported their heat of formation in the gas phase (df H(298,g)) employing Density Function Theory (DFT) at B3LYP/cc-pVTZ and B3PW91/cc-pVTZ levels. Calculated df H(298,g) values were compared with experimental data of solid phase df H(298,s) with satisfactory results, the correlation coefficient R2 close to unity (0.9888).

High Nitrogen Energetic Materials (HNEM) have been used widely for both civilian and military applications. To characterize explosive properties of energetic materials the heat of formation is found to be predictive in the gas or solid state. Computational chemical investigations of HNEM materials can help in predicting the properties and performances before the potentially dangerous and expensive synthesis. In this work we calculated energy contributions (electronic, zero point vibrational energy (ZPVE), thermal correction enthalpy (TCH)) of eight high nitrogen energetic compounds and reported their heat of formation in the gas phase (df H(298,g)) employing Density Function Theory (DFT) at B3LYP/cc-pVTZ and B3PW91/cc-pVTZ levels. Calculated df H(298,g) values were compared with experimental data of solid phase df H(298,s) with satisfactory results, the correlation coefficient R2 close to unity (0.9888).

High Nitrogen Energetic Materials, Heat of Formation, DFT

High Nitrogen Energetic Materials, Heat of Formation, DFT

BARTOŠKOVÁ, M.; ZEMAN, S.

04.12.2014

Vysoké učení technické v Brně, Fakulta chemická

Brno

978-80-214-5077-6

Sborník abstraktů

1

161

166

6