Destructive Effect of an α‐Particle on TEX. Issue 10 (5th June 2014)

• Record Type: Journal Article
• Authors: Türker, Lemi
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 640:Issue 10(2014)
• Page Start: 2025
• Page End: 2029
• Publication Date: 2014-06-05
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201400147
• Languages: English
• ISSNs: 0044-2313

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>By computational studies it was found that interaction of an α‐particle with TEX (an explosive molecule having a cage structure) disturbs the molecular skeleton dramatically. As the α‐particle exerts its positive electrostatic field, the C–C bond between the dioxalane rings present in TEX breaks down forming the dication of TEX. The calculation were done within the constraints of the density functional theory at the level of B3LYP using various bases sets, mainly 6‐31++G(d, p).</p> </abstract>