Tunneling effect and impact sensitivity of certain explosives

• Published in: Journal of hazardous materials Vol. 169; no. 1; pp. 819 - 823
• Main Author: Turker, L
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 30-09-2009; Elsevier
• Subjects: Applied sciences; DFT calculations; Electrons; Exact sciences and technology; Explosions; Explosive Agents - chemistry; Explosives; Impact sensitivity; Models, Molecular; Nitrobenzenes - chemistry; Pollution; Tunneling; Tunneling; Explosives; Impact sensitivity; DFT calculations; Molecular orbital; Correlation; Sensitivity analysis; Correlation analysis; Explosions; Chemical properties
• ISSN: 0304-3894; 1873-3336
• DOI: 10.1016/j.jhazmat.2009.04.023

Certain set of benzenoid nitro compounds are considered for DFT calculations at the level of B3LYP/6-31G(d). The output data are statistically analyzed in order to get some correlations between the various quantum chemical properties and the impact sensitivities of the compounds considered. Two regression equations are given. All the analyses indicate that the impact sensitivity values of these structures are highly dependent on the lowest unoccupied molecular orbital energy and partially dependent on the highest occupied molecular orbital energy which is the indication of occurrence of tunneling from ground state to excited state(s) during the explosion initiated by an impact.