Novel Approach to the Detection of Triacetone Triperoxide (TATP):  Its Structure and Its Complexes with Ions

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2002-05, Vol.106 (19), p.4951-4956
• Main Authors: Dubnikova, F, Kosloff, R, Zeiri, Y, Karpas, Z
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp014189s

Vapors of chemical substances may be detected with a solid-state sensor coated with a layer that selectively and specifically forms a bond with the vapor, leading to changes in the physicochemical properties of the sensor device. Triacetone triperoxide (TATP) is a homemade explosive that may evade detection by most commonly used detectors but could be detected by a sensor with the proper coating. The conformation and the strength of the bond formed between TATP and several ionsLi+, Cu+, Zn2+, Cd2+, In3+, Sb3+, Sc3+, and Ti4+have been calculated by quantum chemical methods. It was found that of the ions tested in the present work the bonds formed between TATP and Zn2+ and In3+ were the strongest and the interaction with Sb3+, Sc3+, and Ti4+ leads to cleavage of the TATP ring. Thus, in principle, a coating with a suitable ion may serve as the key element for detection of concealed TATP.