Novel approach to the detection of triacetone triperoxide (TATP): Its structure and its complexes with ions

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.