Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube

Chakraborty, Debdutta; Chattaraj, Pratim Kumar

doi:10.1016/j.cplett.2014.12.053

Cited by 34 publications

(27 citation statements)

References 44 publications

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“…The successful incorporation of Rg atoms within the fullerene cages [65] drew significant attention from both theoreticians and experimentalists for further exploration about the systems having endohedrally confined Rg atoms [66][67][68][69][70][71][72][73][74]. Smaller cages like dodecahedrane, adamantane, cubane, BN-cages, other hydrocarbon cages, cucurbit [6] uril, and carbon nanotube were also adopted to encapsulate Rg atoms [68,[70][71][72][73][74]. Though they were found to be thermochemically unstable, they are kinetically stable with respect to the dissociation into the individual cage and Rg atoms.…”

Section: Introductionmentioning

confidence: 99%

Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand

2016

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Section: Introductionmentioning

confidence: 99%

Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand

2016

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“…For this purpose, the groups of Chattaraj, and Merino have performed several investigations to check the viability of bonding between the encapsulated Ng atoms. [15][16][17][18][19][20] Boron nitride cages (BN) n (n = 12, 16, 28) have been studied widely both theoretically and experimentally [17,[21][22][23][24][25][26][27][28][29] to explore their isoelectronic nature with fullerenes and they have been used to encapsulate Ngs within the small cavities. [17][18][19] Very recently, B 12 N 12 cluster has been investigated as an Ng x (Ng = He Rn, x = 1, 12) trapping material.…”

Section: Introductionmentioning

confidence: 99%

Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study

Jana

Chattaraj

2020

J Comput Chem

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The effect of substitution in the dodecahedrane (C20H20) cage on bonding in the confined He dimer is analyzed. The HeHe distances inside the halogenated dodecahedrane C20X20 (X = FBr) cages are found to be less than half of that in the free He dimer. Comparing the equilibrium structure of He2@C20H20 with He2@C20X20 at ωB97XD/def2‐TZVPP level, it is found that the He‐He distances are relatively larger in the latter cases indicating the influence of halogen groups on the interaction between the cage and the trapped He pair. The viability of the He2@C20X20 complexes is reflected in the presence of a very high activation energy barrier against the thermochemically feasible dissociation process producing free He2 and C20X20. Quantum theory of atoms in molecules (QTAIM) approach reveals a partial covalent interaction between He pair.

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“…In fact, the effect of confinement can bring about a favorable outcome as far as bonding, optical response properties etc. are concerned. Different organic supramolecular frameworks could be made use of to examine the effects of confinement.…”

Section: Introductionmentioning

confidence: 99%

Confinement induced thermodynamic and kinetic facilitation of some Diels–Alder reactions inside a CB[7] cavitand

Chakraborty

Chattaraj

2017

J Comput Chem

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The effect of geometrical confinement on the Diels-Alder reactions between some model dienes viz. furan, thiophene, cyclopentadiene, benzene, and a classic dienophile, ethylene has been explored by performing density functional theory-based calculations. The effect of confinement has been imposed by a rigid macrocyclic molecule cucurbit[7]uril (CB[7]). Results indicate that all the reactions become thermodynamically more favorable at 298.15 K temperature and one atmospheric pressure inside CB[7] as compared to the corresponding free gaseous state reactions. Moreover, the rate constants associated with the reactions experience manifold enhancement inside CB[7] as compared to the "unconfined" reactions. Suitable contribution from the entropy factor makes the concerned reactions more facile inside CB[7]. The energy gap between the frontier molecular orbitals of the dienes and dienophiles decrease inside CB[7] as compared to that in the free state reactions thereby allowing facile orbital interactions. The nature of interaction as well as bonding has been analyzed with the help of atoms-in-molecules, noncovalent interaction, natural bond orbital as well as energy decomposition analyses. Results suggest that all the guests bind with CB[7] in an attractive fashion. Primarily, noncovalent interactions stabilize the host-guest systems. © 2017 Wiley Periodicals, Inc.

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Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube

Cited by 34 publications

References 44 publications

Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand

Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand

Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study

Confinement induced thermodynamic and kinetic facilitation of some Diels–Alder reactions inside a CB[7] cavitand

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