The role of the solvent and the size of the nanotube in the non-covalent dispersion of carbon nanotubes with short organic oligomers – a DFT study

Alrawashdeh, Ahmad I.; Lagowski, Jolanta B.

doi:10.1039/c8ra02460j

Cited by 17 publications

(8 citation statements)

References 39 publications

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“…The choice of the DFT-D method, namely, B3LYP-D3 for our study, can be justified by the fact that it is not time-consuming, compared to the calculations using the B97D or wB97XD functionality. According to the literature data [30][31][32], all three methods give comparable results with respect to geometric parameters and binding energy for objects similar to ours.…”

Section: Objects and Methods Of Examinationsupporting

confidence: 77%

Quantumchemical study on the interaction of carbon nanotube with polyethylene and polypropylene oligomers

Terets¹,

Demianenko²,

Zhuravsky³

et al. 2019

Him. Fiz. Tehnol. Poverhni

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The results of the study on the properties of carbon nanotubes-polymer nanocomposites have shown that the use of nanotubes (CNT) to fill the polymer matrices of different species significantly alter their physical properties compared to the original polymers. However, the influence of CNT on the properties of nanocomposites obtained at the molecular level has not been completely ascertained yet. Therefore, the purpose of this work was to examine the interaction of CNT with fragments of polymers with the same nature, but the different structure, for example, polyethylene and polypropylene using quantum chemistry.By method of density functional theory with the exchange-correlation functional B3LYP, the basis set 6-31G(d,p) and the Grimme dispersion correction, the energy values have been calculated of interaction between carbon nanotube fragments and oligomers of polyethylene and polypropylene, the most probable structures of their intermolecular complexes being optimized.A graphene-like plane of 40 carbon atoms and 16 atoms of hydrogen was chosen as a model for the outer surface of the multi-walled nanotubes (MWNT). In addition to the above described, two larger models were used, with the general formula C 54 H 18 and C 96 H 24 in order to take into account the dimensional effect of the surface of the nanotube fragment model on the interaction energy.It has been found that the interaction energy of a carbon nanotube fragment with an oligomer of polypropylene is greater, compared with polyethylene, which is consistent with the experimental data on melting temperatures of pure polymers and nanotube-polymer composites.The polymer with an outer surface of a carbon nanotube forms an intermolecular complex do not bound covalently and retained by intermolecular dispersion forces. Oligomers of polymeric matters and nanotube surfaces in nanocomposites formed are located closer to each other than separate polymeric links between them.

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Section: Objects and Methods Of Examinationsupporting

confidence: 77%

Quantumchemical study on the interaction of carbon nanotube with polyethylene and polypropylene oligomers

Terets¹,

Demianenko²,

Zhuravsky³

et al. 2019

Him. Fiz. Tehnol. Poverhni

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“…D-DFTs are therefore the appropriate choice for computational studies on relatively large supramolecular complexes. In our previous works, 35−40 the B3LYP-D3 method was found to give results consistent with experimental observations and/or trends. This method was hence adopted to perform all computations in this study.…”

Section: Introductionsupporting

confidence: 73%

“…As in our previous work, 40 binding energies per atom ( E b per atom) for all (diaryl-TTFV/fullerene) combinations were calculated to normalize their total binding energies. The E b per atom for each complex is calculated by dividing the respective total E b by the number of interacting atom pairs with one atom being on a fullerene and the other on a diaryl-TTFV.…”

Section: Computational Detailsmentioning

confidence: 99%

Conformational Analysis of the Supramolecular Complexation of Diaryl-Substituted Tetrathiafulvalene Vinylogues with Fullerenes

2019

Self Cite

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Tetrathiafulvalene vinylogues (TTFVs) functionalized with diaryl substituents (aryl = 1-napthyl, 9-anthryl, and 1-pyrenyl) via click chemistry have been previously synthesized and studied as tweezer-type receptors for binding with C 60 and C 70 fullerenes. In particular, dianthryl-TTFV exhibits unique selectivity for C 70 fullerene, giving rise to effective fluorescence turn-on sensing of C 70 in the presence of a large excess of C 60 fullerene. This observation indicated that dianthryl-TTFV has a preferential binding affinity for C 70 over C 60 fullerene, but the reason for such selectivity is unclear. Aiming at addressing this issue, we herein investigated the relative conformational stability of diaryl-substituted TTFVs in complexation with C 70 and C 60 fullerenes. The dispersion-corrected density functional theory approximation (B3LYP-D3) was employed in our computational analysis to determine binding energies and electronic properties of these supramolecular complexes. It was found that the highest binding energies (and the lowest relative conformational energies) are in pairings when fullerenes are placed around the central TTFV moieties (such as the triazole rings). The results of electronic properties show that the dianthryl-TTFV and dipyrenyl-TTFV conformers have lower highest occupied molecular orbital–lowest unoccupied molecular orbital gaps relative to the ones obtained for dinaphthyl-TTFV, indicating that dianthryl-TTFV, and to some extend dipyrenyl-TTFV, could be good candidates for chemical sensing of fullerenes with fluorescence spectroscopy. We also investigated the effect of the solvent on the interactions of the diaryl-TTFVs with fullerenes using the polarizable continuum model. In general, the presence of a solvent decreases the diaryl-TTFV/fullerene binding energies, presumably because of the interactions of the solvent with individual fullerenes and diaryl-TTFVs.

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“…method-implemented on Gaussian 09 computational chemistry programme -is used to calculate the standard-state free energy of solvation with electronic structure method B3LYP/6-31++ (d, p) in chloroform solvent. [28] In order to envisage the supramolecular channel, we have tried to crystallize the salt in presence of several aprotic solvent and at last it crystallized out from hexane: CHCl 3 (50: 50) mixture where the chloroform molecules (Fig. 4e) occupied the supramolecular channel.…”

Section: N-o (mentioning

confidence: 99%

Moisture-Catalyzed Slow Release of Sex Pheromone from Microcrystals in Controlling Phyllophaga Pests

Sahoo¹,

Das²

2021

Eng. Sci.

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Pheromones form Primary Ammonium Monocarboxylate (PAM) synthons based supramolecular container of sex pheromone to control Phyllopaga pests in greenway. Therein charge-assisted H-bonds are highly stable in aprotic solvents like diethyl ether, dichloromethane, or chloroform, but protic solvent like water disintegrates it even in the moisture state. By preparing the micro-thin needle-shaped supramolecular container, we released sex pheromone under an open atmosphere. Herein, the labile proton in PAM salt drifts from amino acid methyl ester ammonium to carboxylate moiety under moisturized open environment before releasing the pheromone. This moisture-driven pheromone releasing device could be used to trap the pests physically. The nuclear magnetic resonance (NMR) spectroscopy showed the first-order kinetics while releasing the sex pheromone from the supramolecular container in moist air. The density functional theory (DFT) and experimental studies described here establish the green method of releasing the sex pheromone to trap the pests physically. This method could open a window towards pesticide-free green organic farming.

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The role of the solvent and the size of the nanotube in the non-covalent dispersion of carbon nanotubes with short organic oligomers – a DFT study

Abstract: Among different dispersants of single-walled carbon nanotubes (SWCNTs), conjugated organic oligomers have the ability to interact strongly with SWCNTs and allow for effective dispersion in several organic solvents.

Cited by 17 publications

References 39 publications

Quantumchemical study on the interaction of carbon nanotube with polyethylene and polypropylene oligomers

Quantumchemical study on the interaction of carbon nanotube with polyethylene and polypropylene oligomers

Conformational Analysis of the Supramolecular Complexation of Diaryl-Substituted Tetrathiafulvalene Vinylogues with Fullerenes

Moisture-Catalyzed Slow Release of Sex Pheromone from Microcrystals in Controlling Phyllophaga Pests

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