The origin of the interaction of 1,3,5-trinitrobenzene with siloxane surface of clay minerals

Gorb, Leonid; Lutchyn, R.; Zub, Yu. L.; Leszczyńska, Danuta; Leszczyński, Jerzy

doi:10.1016/j.theochem.2006.04.013

Cited by 29 publications

(37 citation statements)

References 23 publications

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“…The adsorption of 1,3,5-trinitrobenzene (TNB) on the siloxane surface of the mineral was investigated theoretically by Pelmenschikov et al [42] and Gorb with coworkers [43]. The calculations of molecular models of siloxane sites of clay minerals with adsorbed TNB at the SCF, DFT (B3LYP) and MP2 levels of theory were recently carried out [42].…”

Section: Introductionmentioning

confidence: 99%

“…The calculations of molecular models of siloxane sites of clay minerals with adsorbed TNB at the SCF, DFT (B3LYP) and MP2 levels of theory were recently carried out [42]. To also investigate adsorption of TNB on the siloxane surface the ONIOM technique has been applied [43] using bigger cluster models. Initially, it was shown that the TNB molecule significantly interacts with the siloxane surface only when in a planar orientation with respect to the plane of the basal oxygen atoms [42,43].…”

Section: Introductionmentioning

confidence: 99%

“…To also investigate adsorption of TNB on the siloxane surface the ONIOM technique has been applied [43] using bigger cluster models. Initially, it was shown that the TNB molecule significantly interacts with the siloxane surface only when in a planar orientation with respect to the plane of the basal oxygen atoms [42,43]. The vertical intermolecular distance between the oxygen plane and the TNB plane does not depend significantly on the size of cluster and the method of calculations.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of 2,4-Dinitrotoluene on Dickite: The Role of H-Bonding

2005

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The adsorption of 2,4-dinitrotoluene (DNT) on the tetrahedral and octahedral surfaces of dickite (a clay mineral of the kaolinite group with a 1:1 dioctahedral structure characterized by the common chemical formula Al 2 Si 2 O 5 (OH) 4 ) was studied using small representative mineral models. The calculations have been performed at the HF/3-21G level of theory. The orientation of DNT on the tetrahedral surface of dickite was found to be coplanar with the surface plane. In the case of the adsorption on the octahedral surface the DNT molecule is placed with an inclination about 30 • to the surface plane. This type of adsorption results in an electron density redistribution of DNT on the surface of the mineral that is more significant in the case of the adsorption on the tetrahedral surface. The interaction energies of DNT with the octahedral and tetrahedral surfaces corrected by the BSSE energy were found. The adsorption energy of a DNT-tetrahedral fragment amounts to −6.5 kcal/mol, and the interaction energy of the DNT-octahedral fragment system is −17.7 kcal/mol.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Adsorption of 2,4-Dinitrotoluene on Dickite: The Role of H-Bonding

2005

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“…Also, even smaller models of zeolites (to which the MOF systems are often compared, especially when dealing with the adsorption properties) used recently to calculate the adsorption of CO to gallium ions [50], adsorption of pyridine [51,52] and adsorption of CH 3 SH on their acidic sites [53], were concluded to be effective to obtain the binding energy of studied systems. Moreover, the same modeling technique was implemented previously to calculate the adsorption of explosive compounds on layered aluminosilicates characterized by a large interlayer space [54][55][56][57]. Therefore, within the accuracy of the applied computational method the system consisting of a target molecule and the IRMOF-1 fragments employed can be considered to simulate RDX or TATP adsorption.…”

Section: Simulation Models and Methodsmentioning

confidence: 99%

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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“…According to the authors, the predominant role of the short-range dispersion interaction in the adsorption, justified the use of small molecular models of the siloxane surface in their study. Leszczynski et al (Gorb et al, 2006) introduced later a more realistic model of a clay surface, considering three ditrigonal cavities of clay montmorilonite and they calculated the components of the interaction energy of TNB with such surface. They modelled, at a quantum-chemical level, the interaction of TNB with the siloxane surface by applying the ONIOM methodology (Svensson et al, 1996).…”

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confidence: 99%