‘One-step’ simplified electrochemical sensing of TATP based on its acid treatment

Muñoz, Rodrigo A.A.; Lu, Donglai; Cagan, Avi; Wang, Joseph

doi:10.1039/b701356f

Cited by 50 publications

(37 citation statements)

References 15 publications

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“…The calculations suggest that the molecular adsorption of all explosives examined is mainly due to the interactions between the molecule and the lipid layer that covers the hair surface [53]. Several studies were published that attempted to determine peroxide-based explosives like TATP in solid samples [54,55].…”

Section: Introductionmentioning

confidence: 98%

Adsorption of RDX and TATP on IRMOF-1: an ab initio study

2009

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The adsorption of 1,3,5-trinitro-s-triazine (RDX) and triacetone triperoxide (TATP) on representative fragments of metal organic framework (IRMOF-1) was studied at the B3LYP/6-31G(d) level of theory. For examined adsorbates several possible adsorption positions toward the IRMOF-1 fragments were found. The adsorption strength of the adsorbate on IRMOF-1 is largely affected by the geometry of the active site of IRMOF-1 which controls the orientation of the target molecule with respect to the IRMOF-1 fragment. The calculations show that the adsorption on these fragments occurs due to the formation of hydrogen bonds between the molecular C-H groups and the oxygen atoms of IRMOF-1. The RDX and TATP molecules are the most strongly adsorbed on the linker fragment of IRMOF-1. This type of adsorption results in the polarization of RDX and TATP on the IRMOF-1 fragments. The interaction energy of two most stable RDX-, and TATP-IRMOF-1 adsorption systems are -9.8 and -12.8 kcal/mol, respectively. It can be concluded that the 1,4-benzenedicarboxylate site of IRMOF-1 shows the stronger molecular adsorption of RDX and TATP than the site containing [Zn 4 O(CO 2 ) 6 ] and also it is characterized by higher reactivity than the other considered sites. The binding of studied explosive molecules to IRMOF-1 consists of interplay between attractive interactions between the target molecule and MOF as well as the shielding by the IRMOF-1 fragment induced by the molecular adsorption. The relative importance of these effects depends on the chemical nature, the size, and the shape of the molecule and MOF. Small-size molecules require smaller space for the adsorption and also they are less shielded by the sizeable adsorbent. So they interact better when adsorbed on larger IRMOF-1 fragment. On the other side, larger molecules show higher adsorption strength with small fragments of IRMOF-1.

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Section: Introductionmentioning

confidence: 98%

Adsorption of RDX and TATP on IRMOF-1: an ab initio study

2009

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“…Therefore, it is more than surprising that no effort toward development of electrophoretic system for their rapid has been done in the past two years. There has been recent report on development of a highly sensitive electrochemical sensor for trace liquid peroxide explosives, using Prussianblue "artificial-peroxidase" modified electrode by Wang's group [14,15] (but not in connection with CE). The analysis of peroxide-based explosives is yet to be carried out on CE or microchip electrophoresis platform.…”

Section: Peroxide-based Explosivesmentioning

confidence: 99%

Trends in analysis of explosives by microchip electrophoresis and conventional CE

Pumera

2007

Electrophoresis

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The continuous upsurge in terrorist activity has generated tremendous demand for innovative tools capable of detecting nitrated organic, inorganic, and peroxide-based explosives. This article directly extends the previous exhaustive review (Electrophoresis 2006, 27, 244-256) and overviews the research activity in the field of microchip and conventional capillary electrophoresis for analysis of a variety of explosive compounds and mixtures in the past two years (middle 2005-middle 2007), with the focus on world-to-chip interfaces and detection techniques.

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“…Theoretical study of conformation and interactions between TATP and ions: Li + , Cu + , Zn 2+ , Cd 2+ , In 3+ , Sb 3+ , Sc 3+ , and Ti 4+ has shown that the bonds formed between TATP and Zn 2+ and In 3+ are the strongest [40]. A fast and simple electrochemical method for sensing peroxide-based explosives based on their acid treatment has been reported [41]. Also, a review of new analytical methods to determine peroxide-based explosives (for example TATP) in solid samples and air samples has been published [42].…”

Section: Introductionmentioning

confidence: 98%

Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be)

et al. 2012

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The influence of different sorption sites of isoreticular metal-organic frameworks (IRMOFs) on interactions with explosive molecules is investigated. Different connector effects are taken into account by choosing IRMOF-1(Be) (IRMOF-1 with Zn replaced by Be), and two high explosive molecules: 1,3,5-trinitro-s-triazine (RDX) and triacetone triperoxide (TATP). The key interaction features (structural, electronic and energetic) of selected contaminants were analyzed by means of density functional calculations. The interaction of RDX and TATP with different IRMOF-1(Be) fragments is studied. The results show that physisorption is favored and occurs due to hydrogen bonding, which involves the C-H groups of both molecules and the carbonyl oxygen atoms of IRMOF-1(Be). Additional stabilization of RDX and TATP arises from weak electrostatic interactions. Interaction with IRMOF-1(Be) fragments leads to polarization of the target molecules. Of the molecular configurations we have studied, the Be-O-C cluster connected with six benzene linkers (1,4-benzenedicarboxylate, BDC), possesses the highest binding energy for the studied explosives (-16.4 kcal mol(-1) for RDX and -12.9 kcal mol(-1) for TATP). The main difference was discovered to be in the preferable adsorption site for adsorbates (RDX above the small and TATP placed above the big cage). Based on these results, IRMOF-1 can be suggested as an effective material for storage and also for separation of similar explosives. Hydration destabilizes most of the studied adsorption systems by 1-3 kcal mol(-1) but it leads to the same trend in the binding strength as found for the non-hydrated complexes.

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‘One-step’ simplified electrochemical sensing of TATP based on its acid treatment

Cited by 50 publications

References 15 publications

Adsorption of RDX and TATP on IRMOF-1: an ab initio study

Adsorption of RDX and TATP on IRMOF-1: an ab initio study

Trends in analysis of explosives by microchip electrophoresis and conventional CE

Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be)

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