Direct identification of HMX via guest-induced fluorescence turn-on of molecular cage

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Chen Wang
  • Li Tian
  • Hongwei Zhao
  • Peng Wang
  • Kai Feng
  • Guokang He
  • Jefferson Zhe Liu
  • Wei Zhu
  • Guangtao Li

Related Research Unit(s)

Detail(s)

Original languageEnglish
Journal / PublicationChinese Chemical Letters
Online published1 Jun 2021
Publication statusOnline published - 1 Jun 2021

Abstract

Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) is one of the most widely used powerful explosives. The direct and selective detection of HMX, without the requirement of specialized equipment, remains a great challenge due to its extremely low volatility, unfavorable reduction potential and lack of aromatic rings. Here, we report the first chemical probe of direct identification of HMX at ppb sensitivity based on a designed metal-organic cage (MOC). The cage features two unsaturated dicopper units and four electron donating amino groups inside the cavity, providing multiple binding sites to selectively enhance host-guest events. It was found that compared to other explosive molecules the capture of HMX inside the cavity would strongly modulate the emissive behavior of the host cage, resulting in highly induced fluorescence “turn-on” (160 folds). Based on the density functional theory (DFT) simulation, the mutual fit of both size and binding sites between host and guest leads to the synergistic effects that perturb the ligand-to-metal charge-transfer (LMCT) process, which is probably the origin of such selective HMX-induced turn-on behavior.

Research Area(s)

  • Chemical sensing, Explosive detection, Fluorescence turn-on, HMX, Host-guest chemistry, Molecular cage

Citation Format(s)

Direct identification of HMX via guest-induced fluorescence turn-on of molecular cage. / Wang, Chen; Shang, Jin; Tian, Li; Zhao, Hongwei; Wang, Peng; Feng, Kai; He, Guokang; Liu, Jefferson Zhe; Zhu, Wei; Li, Guangtao.

In: Chinese Chemical Letters, 01.06.2021.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review