Journal ArticleDOI
Confinement induced binding of noble gas atoms.
TLDR
Electron density analysis shows that the He-He interaction in He2@B16N16 is of closed-shell type whereas for the same in He 2@B12N12 there may have some degree of covalent character, and confinement causes some type of orbital interaction between two He atoms, which akins to some degree.Abstract:
The stability of Ngn@B12N12 and Ngn@B16N16 systems is assessed through a density functional study and ab initio simulation. Although they are found to be thermodynamically unstable with respect to the dissociation of individual Ng atoms and parent cages, ab initio simulation reveals that except Ne2@B12N12 they are kinetically stable to retain their structures intact throughout the simulation time (500 fs) at 298 K. The Ne2@B12N12 cage dissociates and the Ne atoms get separated as the simulation proceeds at this temperature but at a lower temperature (77 K) it is also found to be kinetically stable. He-He unit undergoes translation, rotation and vibration inside the cavity of B12N12 and B16N16 cages. Electron density analysis shows that the He-He interaction in He2@B16N16 is of closed-shell type whereas for the same in He2@B12N12 there may have some degree of covalent character. In few cases, especially for the heavier Ng atoms, the Ng-N/B bonds are also found to have some degree of covalent character. But the Wiberg bond indices show zero bond order in He-He bond and very low bond order in cases of Ng-N/B bonds. The energy decomposition analysis further shows that the ΔEorb term contributes 40.9% and 37.3% towards the total attraction in the He2 dimers having the same distances as in He2@B12N12 and He2@B16N16, respectively. Therefore, confinement causes some type of orbital interaction between two He atoms, which akins to some degree of covalent character.read more
Citations
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Journal ArticleDOI
Conceptual density functional theory based electronic structure principles
TL;DR: The basics of CDFT are outlined and various situations where CDFT based reactivity theory could be employed in order to gain insights into the underlying mechanism of several chemical processes are described.
Journal ArticleDOI
Metastable behavior of noble gas inserted tin and lead fluorides
Sudip Pan,Ashutosh Gupta,Subhajit Mandal,Diego A. Moreno,Gabriel Merino,Pratim Kumar Chattaraj +5 more
TL;DR: Ab initio computations are carried out to explore the structure and stability of FNgEF3 andFNgEF (E = Sn, Pb; Ng = Kr-Rn) compounds, the first reported systems to possess Ng-Sn and Ng-Pb bonds.
Journal ArticleDOI
Bonding, Reactivity, and Dynamics in Confined Systems
TL;DR: The current Feature Article analyzes aspects of confinement with a special emphasis on the work done by the research group, thereby affecting its reactivity as well as various response properties as compared to the cases of corresponding unconfined systems.
Journal ArticleDOI
Cucurbit[6]uril: A Possible Host for Noble Gas Atoms
TL;DR: Wiberg bond indices, noncovalent interaction indices, electron density, and energy decomposition analyses are used to explore the nature of interaction between noble gas atoms and CB[6].
Journal ArticleDOI
σ-Aromatic cyclic M3+ (M = Cu, Ag, Au) clusters and their complexation with dimethyl imidazol-2-ylidene, pyridine, isoxazole, furan, noble gases and carbon monoxide
TL;DR: The σ-aromaticity in L bound M3(+) increases compared to that of bare clusters and the aromaticity in pyridine, isoxazole and furan bound Au3 (+) complexes is quite comparable with that in the recently synthesized Zn3(C5(CH3)5)3(+).
References
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