Interactions of multiple reactant ions with 2,4,6-trinitrotoluene studied by corona discharge ion mobility-mass spectrometry

Sabo, Martin; Michalczuk, Bartosz; Lichvanová, Zuzana; Kavický, Vladimír; Radjenović, Branislav; Matejčík, Štefan

doi:10.1016/j.ijms.2015.03.002

Cited by 10 publications

(6 citation statements)

References 32 publications

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“…The only peak in the TNT GC-IMS spectrum was thermally stable and was identified in the GC-IMS-MS experiments as [TNT-H] − , presumably formed by loss of HCl from the hyperenergetic TNT-Cl – encounter complex (eq ). The adduct TNT·Cl – has been reported to exist with an intensity 3.2% of that of [TNT-H] − in a corona discharge ion mobility spectrometer at 51 °C and its relative intensity increased to 6% at 90 °C . The increase with temperature was ascribed to a high and unregulated concentration of TNT in the drift region due to TNT desorption from the tube walls.…”

Section: Resultsmentioning

confidence: 99%

“…The adduct TNT•Cl − has been reported to exist with an intensity 3.2% of that of [TNT-H] − in a corona discharge ion mobility spectrometer at 51 °C and its relative intensity increased to 6% at 90 °C. 30 The increase with temperature was ascribed to a high and unregulated concentration of TNT in the drift region due to TNT desorption from the tube walls. Despite a thorough search we found no evidence for the existence of TNT•Cl − in either the GC-IMS or GC-IMS-MS experiments.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

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Dissociation Enthalpies of Chloride Adducts of Nitrate and Nitrite Explosives Determined by Ion Mobility Spectrometry

et al. 2016

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The kinetics for thermal dissociations of the chloride adducts of the nitrate explosives 1,3-dinitroglycerin (1,3-NG), 1,2-dinitroglycerin (1,2-NG), the nitrite explosive 3,4-dinitrotoluene (3,4-DNT), and the explosive taggant 2,3-dimethyl-2,3-dinitrobutane (DMNB) have been studied by atmospheric pressure ion mobility spectrometry. Both 1,3-NG·Cl(-) and1,2-NG·Cl(-) decompose in a gas-phase SN2 reaction in which Cl(-) displaces NO3(-) while 3,4-DNT·Cl(-) and DMNB·Cl(-) decompose by loss of Cl(-). The determined activation energy (kJ mol(-1)) and pre-exponential factor (s(-1)) values for the dissociations respectively are 1,3-NG·Cl(-), 86 ± 2 and 2.2 × 10(12); 1,2-NG·Cl(-), 97 ± 2 and 3.5 × 10(12); 3,4-DNT·Cl(-), 81 ± 2 and 4.8 × 10(13); and DMNB·Cl(-), 68 ± 2 and 9.7 × 10(11). Calculations by density functional theory show the structures of the nitrate ester adducts involve three hydrogen bonds: one from the hydroxyl group and the other two from the two nitrated carbons. The relative Cl(-) dissociation energies of the nitrates together with the previously reported smaller value for glycerol trinitrate and the calculated highest value for glycerol 1-mononitrate are explicable in terms of the number of hydroxyl hydrogen bond participants. The theoretical enthalpy changes for the nitrate ester displacement reactions are in agreement with those derived from the experimental activation energies but considerably higher for the nitro compounds.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Experimental Sectionmentioning

confidence: 99%

Dissociation Enthalpies of Chloride Adducts of Nitrate and Nitrite Explosives Determined by Ion Mobility Spectrometry

et al. 2016

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“…A homemade dri tube Ion Mobility Spectrometer (IMS) equipped with the APCD ionisation source was employed. 7,21 This IMS was modied in the present study and equipped with a new APFE ionisation source. The IMS was thus operated with two different ionisation sources, APCD and APFE, and comparison of their characteristics was performed in the present work.…”

Section: Methodsmentioning

confidence: 99%

“…2): (i) standard gas ow mode and (ii) reverse gas ow mode. These two ow modes were already described in detail; 8,21 for this reason, only a short description of the ow regimes has been given.…”

Section: Methodsmentioning

confidence: 99%

An atmospheric pressure field effect ionisation source for ion mobility spectrometry

2022

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“…IMS is spectrometric method based on the separation of ions in homogenous electric field at atmospheric pressure 13,14,15,16 . This technique is widely used in the fields of security (detection of explosives, drugs and harmful substances) 17,18 , however, more and more industrial applications of IMS technique appear. We have applied IMS technique equipped with Atmospheric Pressure Chemical Ionisation (APCI) for direct detection of the whisky lactone from the oak wood.…”

Section: Introductionmentioning

confidence: 99%

Fast quantification of whisky lactone in oak wood by ion mobility spectrometer

Michalczuk

Sabo²,

Jatzová³

et al. 2020

Talanta

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We have applied the Ion Mobility Spectrometry (IMS) technique to detect the β-methyl-γoctalactone (Whisky Lactone-WL) vapours in the air and as well WL vapours originating from the oak wood samples. The IMS with Atmospheric Pressure Chemical Ionisation (APCI) based on Corona Discharge (CD) ion source, was operated in the positive polarity. IMS responds to WL with appearance of two peaks in the IMS spectrum, monomer with reduced ion mobility value K0=1.39 cm 2 V-1 s-1 and dimer K0=1.09 cm 2 V-1 s-1. Using Ion Mobility orthogonal acceleration Time of Flight mass spectrometer (IMS-oaTOF MS) techniques we have identified these peaks as protonated monomer M. H +. (H2O)0,1 and dimer M2. H + ions respectively. The limit of detection study resulted in LOD for WL of 50 ppbv. Detection of WL from oak wood samples of different "Quality Level" (QL) categories (categories 1 to 10), indicated strong correlation between the QL category number and the response of the IMS.

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Interactions of multiple reactant ions with 2,4,6-trinitrotoluene studied by corona discharge ion mobility-mass spectrometry

Cited by 10 publications

References 32 publications

Dissociation Enthalpies of Chloride Adducts of Nitrate and Nitrite Explosives Determined by Ion Mobility Spectrometry

Dissociation Enthalpies of Chloride Adducts of Nitrate and Nitrite Explosives Determined by Ion Mobility Spectrometry

An atmospheric pressure field effect ionisation source for ion mobility spectrometry

Fast quantification of whisky lactone in oak wood by ion mobility spectrometer

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