A new dual-functional strategy to desensitize and sense the explosive and toxic 1,3,5-trinitro-1,3,5-triazinane by cyclo[n]carbons (n = 10,14,18).

Abstract

Context: In this work, in order to find new strategy to solve the safe problem of one famous high energy compound 1,3,5-trinitro-1,3,5-triazinane (RDX) under the impact and static electricity environment, cyclo[n]carbons (n = 10, C₁₀; n = 14, C₁₄; n = 18, C₁₈) were employed to construct novel energetic composites (RDX@C₁₀, RDX@C₁₄, RDX@C₁₈) with RDX for the first time. The investigated results showed that C₁₀, C₁₄ and C₁₈ all can form stable composites with RDX through a exothermal process. Three cyclo[n]carbons could not only decrease the impact sensitivity of RDX by decreasing the positive ESP values and transferring the HPV region. But also could reduce the electrostatic sensitivity greatly by decreasing the energy gap, increasing the E_HOMO and controlling the active electron-induced process and reaction. Among them, the desensitization effect by C₁₈ and C₁₄ was found to be much better than C₁₀. In addition, three cyclo[n]carbons may be used as new sensors for the detection of RDX, due to the fast recovery time under different lights, and great change in the UV-Vis spectrum. These improvements may provide valuable insights for enhancing the safe performance of high energy compounds with similar structures to RDX, and broaden the application sphere of cyclo[n]carbons.

Methods: All of the calculations on the structures were carried out by using the Gaussian 09 software at the M06-2X/6-311G(d,p) level. In addition, further calculations on the properties and interactions were performed by using the Multiwfn software.