A multivariate relationship for the impact sensitivities of energetic N-nitrocompounds based on bond dissociation energy

• Published in: Journal of hazardous materials Vol. 174; no. 1; pp. 728 - 733
• Main Author: Li, Jinshan
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 15.02.2010; Elsevier
• Subjects: Applied sciences; Bond dissociation energy; Density functional theory method; Exact sciences and technology; Impact sensitivity; Multivariate Analysis; N-Nitrocompound; Natural bond orbital analysis; Nitrogen Compounds - chemistry; Pollution; Bond dissociation energy; Density functional theory method; Impact sensitivity; Natural bond orbital analysis; N-Nitrocompound; Correlation; Sensitivity analysis; Correlation analysis; Density functional method; Nitrogen dioxide; Modeling
• ISSN: 0304-3894; 1873-3336
• DOI: 10.1016/j.jhazmat.2009.09.111

The ZPE-corrected N–NO 2 bond dissociation energies (BDEs ZPE) of a series of model N-nitrocompounds and typical energetic N-nitrocompounds have been calculated using density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDE ZPE is similar to the B3PW91 but is less than the UB3P86 and that for both UB3P86 and UB3PW91 methods the 6-31G ** calculated BDE ZPE is close to the 6-31++G **. For the series of model N-nitrocompounds it is drawn from the NBO analysis that at the UB3LYP/6-31G ** level the order of BDE ZPE is not only in line with that of bond order but also with that of the energy gap between N–NO 2 bond and antibond orbitals. For the typical energetic N-nitrocompounds the impact sensitivity is strongly related to the BDE ZPE indeed, and based on the BDEs ZPE calculated at different density functional theory levels this work has established a good multivariate correlation of impact sensitivity with molecular parameters, which provides a method to address the sensitivity problem.