Microwave Detection of Wet Triacetone Triperoxide (TATP): Non‐Covalent Forces and Water Dynamics

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Abstract
The water adducts of triacetone triperoxide (TATP) have been observed by using broadband rotational spectroscopy. This work opens a new way for the gas‐phase detection of this improvised explosive. The observed clusters exhibit unusual water dynamics and rarely observed multicenter interactions. TATP‐H2O is formed from the D3 symmetry conformer of TATP with water lying close to the C3 axis. Water rotation around this axis with a very low barrier gives rise to the rotational spectrum of a symmetric top. The main interaction of the monohydrate is a four‐center trifurcated donor Ow‐H⋅⋅⋅O hydrogen bond, not observed previously in the gas phase, reinforced by a weak four‐center trifurcated acceptor C−H⋅⋅⋅Ow interaction. Surprisingly, all structural signatures show the weakness of these interactions. The complex TATP‐(H2O)2 is formed from the monohydrated TATP by the self‐association of water.
Funding Information
  • Secretaría de Estado de Investigación, Desarrollo e Innovación (CTQ2016-75253-P)
  • North Atlantic Treaty Organization (SPS G5536)
  • Consejería de Educación, Junta de Castilla y León (BU263P18)
  • Agencia Estatal de Investigación (PID2019-111215RB-100)

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