Cumulative π‐π interaction triggers unusually high stabilization of linear hydrocarbons inside the single‐walled carbon nanotube

Dinadayalane, T. C.; Gorb, Leonid; Simeon, Tomekia; Dodziuk, Helena

doi:10.1002/qua.21366

Cited by 30 publications

(19 citation statements)

References 49 publications

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“…The encapsulated composites have been demonstrated to retain their electronic and magnetic properties, which prove useful for spintronics and energy-related applications [4], such as quantum cascade lasers and high-energy technologies [5][6][7]. Based on their chemistry and electrostatic interactions, the encapsulated species have the possibility of supplying high-energy electrostatic environments for intra-tubular conductance and lowering band gaps by the electronic interaction energy between the intra-face of the nanotubes and the encapsulated assemblies [8,9]. However, a series of challenges and obstacles are encountered during preparation of such advanced nanocomposites, such as annealing temperatures, effect on encapsulated particle size and stacked and unorganized arrangement of molecules in CNTs.…”

Section: Introductionmentioning

confidence: 99%

Molecular and crystal assembly inside the carbon nanotube: encapsulation and manufacturing approaches

Manzetti

2013

Adv. Manuf.

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Encapsulation of different guest-species such as molecules and ions inside carbon nanotubes (CNTs) has been reported in the literatures during the last 15 years and represents an exciting development of nanoengineering of novel materials and composites. The reported nanocomposite materials show the semi-conducting properties with potential applications in nanosensors, nanounits and nanocircuits as well as advanced energy transfer and storage properties, and encompass manufacturing for novel nanowires, nanoelectronic devices with properties designed with optoelectronic, spintronic and nanomagnetic qualities. This review reports on a wide range of encapsulation references with particular focus on single molecules, atomic chains, metal halides and polymers encapsulated inside CNTs. The encapsulation methods and the chemical and physical qualities of these novel materials are crucial for the future manufacturing of novel innovations in nanotechnology, and represent therefore the current state-ofthe-art of encapsulation methods in advanced manufacturing.

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Section: Introductionmentioning

confidence: 99%

Molecular and crystal assembly inside the carbon nanotube: encapsulation and manufacturing approaches

Manzetti

2013

Adv. Manuf.

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“…The aromatic p-p interactions play pivotal role in determining crystal structures, stabilization of protein structures, DNA base-pair stacking, controlling the intercalation of certain drugs into DNA, encapsulation of linear carbon chain molecules inside single-walled carbon nanotubes, and molecular recognition process in biological, and artificial systems [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23]. Very recently, benzene-triphenylene and triphenylene-triphenylene interactions have been studied using MP2 method with a suitably modified double-f basis set.…”

Section: Introductionmentioning

confidence: 99%

Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed

Dinadayalane

Leszczyński

2009

Struct Chem

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Benzene dimer configurations namely T-shaped, parallel-displaced, sandwich, and V-shaped that were proposed by experimental studies are investigated using second-and fourth-order Møller-Plesset perturbation theory. The MP2 method with aug-cc-pVDZ and aug-cc-pVTZ basis sets unequivocally shows that the parallel-displaced configuration is considerably more stable than T-shaped structure. On the other hand, the MP4(SDTQ)/aug-cc-pVDZ level predicts that the T-shaped and parallel-displaced configurations are nearly isoenergetic, which is parallel to the previous results of estimated CCSD(T)/CBS level reported recently. The lowest energy T-shaped configuration is stabilized by 0.17 kcal/mol over the parallel-displaced configuration at the MP4(SDTQ)/aug-cc-pVDZ level. Although the structures of all the four different types of configurations are found to be stable at both MP2 and full MP4 methods, the V-shaped configuration is the least stable among them. The calculated interaction energy of -2.3 kcal/mol for the lowest energy T-shaped structure at the MP4(SDTQ)/aug-cc-pVDZ level is in good agreement with the experimental value of -2.4 ± 0.4 kcal/mol. We conclude that the MP4(SDTQ) with a reasonably good basis set can be used for systems involving p-p interactions to obtain qualitative and quantitative results.

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“…p…p interactions also influence the structures of many host-guest complexes, (Askew et al 1989;Smithrud and Diederich 1990;Hunter 1994;Rebek 1996) selfassembled supra-molecular architectures, (Claessens and Stoddart 1997;Fyfe and Stoddart 1997) organic crystals (Dahl 1994;Claessens and Stoddart 1997) and even protein-deoxynucleic acid complexes (Brana et al 2001;Ishida et al 1988;Kamiichi et al 1986). For example, molecular wires can be formed from stacks of aromatic macrocycles (Van de Craats et al 1998), binding of small molecules to carbon nanotubes (Dinadayalane et al 2007) and attraction between graphene sheets (Grimme et al 2007) are all determined by non-covalent p-interactions. The crystal structure and charge-transport properties of pconjugated organic materials are also largely determined by p…p interactions (Curtis et al 2004;Gilman et al 1993).…”

Section: Secondary Structure and Non-covalent Interactionsmentioning

confidence: 99%

Non-covalent Interactions Guide the Structural Plasticity of Desmin Tubulin Binding Peptides: A Molecular Mechanics and Molecular Dynamics Study

Saini¹,

Sharma²,

Jaswal³

2015

Int J Pept Res Ther

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Tubulin binding compounds are key players in orchestrating anticancer effects by modulating microtubule dynamics that in turn disrupts cell motility and promotes apoptosis. However, their clinical application is limited by high toxicity resulting from their lack of specificity for cancer cells. Consequently, identifying microtubule interacting agents that demonstrate higher specificity for tumor cells continues to be a key objective in the search for more effective cancer treatments. In this context, small tubulin binding peptides (22-35 amino acids) from some intermediate filaments (IFs) were reported to bind unassembled tubulin and disrupt microtubules. To date there are no structural studies on these peptides as it is difficult to crystallize IF proteins. To narrow this wide gap in knowledge, two such peptides corresponding to the tubulin binding sites of the IF protein Desmin were studied using molecular mechanics and molecular dynamics based techniques. This is the first report on the structural plasticity of these peptides and sheds light on the imperative role of non-covalent interactions in directing the secondary structures. These findings shall be significant in guiding and facilitating the future efforts of designing peptide based anti-mitotic drugs.

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Cumulative π‐π interaction triggers unusually high stabilization of linear hydrocarbons inside the single‐walled carbon nanotube

Cited by 30 publications

References 49 publications

Molecular and crystal assembly inside the carbon nanotube: encapsulation and manufacturing approaches

Molecular and crystal assembly inside the carbon nanotube: encapsulation and manufacturing approaches

Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed

Non-covalent Interactions Guide the Structural Plasticity of Desmin Tubulin Binding Peptides: A Molecular Mechanics and Molecular Dynamics Study

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