Evidence for Jahn-Teller effects in endohedral fullerenes

Dunn, J L; Rashed, Effat

doi:10.1088/1742-6596/1148/1/012003

Cited by 7 publications

(6 citation statements)

References 76 publications

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“…Previous papers have suggested that JT distortions of the C 60 cages could be at least partly responsible for the symmetry-lowering. 12,16 Indeed, JT and geometric factors have been used to explain the NMR spectra of HF@C 60 , 25 As there isn't exact agreement between the result of the electrostatic interaction model and those of INS, it is certainly possible that JT effects could also be present. Indeed, at any instant in time, the C 60 cage of an isolated fullerene ion will be distorted due to the dynamic JT effect.…”

Section: Discussionmentioning

confidence: 99%

“…In this way, it doesn't matter what causes the reduction in symmetry. 16 We will discuss how our results compare to those of the electrostatic interaction model for a certain choice of parameters, and how choosing different parameters will account for the presence of additional interactions. This will be important if experimental results that resolve splittings in higher excited states become available in the future.…”

Section: Introductionmentioning

confidence: 99%

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Interactions between a water molecule and C₆₀ in the endohedral fullerene H₂O@C₆₀

Rashed

Dunn

2019

Phys. Chem. Chem. Phys.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Interactions between a water molecule and C₆₀ in the endohedral fullerene H₂O@C₆₀

Rashed

Dunn

2019

Phys. Chem. Chem. Phys.

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“…From a theoretical perspective, the investigation of such unexpected properties of water endofullerene requires consideration of quantum treatments in both electronic and nuclear degrees of freedom, and a variety of theoretical models and scenarios have been elaborated ,,,,, to date to explore the experimental observations. In view of the complexity of the problem, most of the previous studies , have highlighted the importance of fully coupled quantum treatments of both nuclear and electronic degrees of freedom of such nine-dimensional (9D) guest–host systems.…”

Section: Introductionmentioning

confidence: 99%

Encapsulation of a Water Molecule inside C₆₀ Fullerene: The Impact of Confinement on Quantum Features

Carrillo‐Bohórquez

Valdés

Prosmiti

2021

J. Chem. Theory Comput.

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We introduce an efficient quantum fully coupled computational scheme within the multiconfiguration time-dependent Hartree (MCTDH) approach to handle the otherwise extremely costly computations of translational–rotational–vibrational states and energies of light-molecule endofullenes. Quantum calculations on energy levels are reported for a water molecule inside C 60 fullerene by means of such a systematic approach that includes all nine degrees of freedom of H 2 O@C 60 and does not consider restrictions above them. The potential energy operator is represented as a sum of natural potentials employing the n -mode expansion, along with the exact kinetic energy operator, by introducing a set of Radau internal coordinates for the H 2 O molecule. On the basis of the present rigorous computations, various aspects of the quantized intermolecular dynamics upon confinement of H 2 O@C 60 are discussed, such as the rotational energy level splitting and the significant frequency shifts of the encapsulated water molecule vibrations. The impact of water encapsulation on quantum features is explored, and insights into the nature of the underlying forces are provided, highlighting the importance of a reliable first-principles description of the guest–host interactions.

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“…Hampered by the absence of clear experimental evidence, there has been considerable debate about the extent to which H 2 O interacts with the C 60 cage 4 , 23 – 25 . Calculations of charge transfer result in a wide range of values 26 .…”

Section: Introductionmentioning

confidence: 99%

Chemical shielding of H2O and HF encapsulated inside a C60 cage

et al. 2021

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Molecular surgery provides the opportunity to study relatively large molecules encapsulated within a fullerene cage. Here we determine the location of an H2O molecule isolated within an adsorbed buckminsterfullerene cage, and compare this to the intrafullerene position of HF. Using normal incidence X-ray standing wave (NIXSW) analysis, coupled with density functional theory and molecular dynamics simulations, we show that both H2O and HF are located at an off-centre position within the fullerene cage, caused by substantial intra-cage electrostatic fields generated by surface adsorption of the fullerene. The atomistic and electronic structure simulations also reveal significant internal rotational motion consistent with the NIXSW data. Despite this substantial intra-cage interaction, we find that neither HF or H2O contribute to the endofullerene frontier orbitals, confirming the chemical isolation of the encapsulated molecules. We also show that our experimental NIXSW measurements and theoretical data are best described by a mixed adsorption site model.

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Evidence for Jahn-Teller effects in endohedral fullerenes

Cited by 7 publications

References 76 publications

Interactions between a water molecule and C₆₀ in the endohedral fullerene H₂O@C₆₀

Interactions between a water molecule and C₆₀ in the endohedral fullerene H₂O@C₆₀

Encapsulation of a Water Molecule inside C₆₀ Fullerene: The Impact of Confinement on Quantum Features

Chemical shielding of H2O and HF encapsulated inside a C60 cage

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Evidence for Jahn-Teller effects in endohedral fullerenes

Cited by 7 publications

References 76 publications

Interactions between a water molecule and C60 in the endohedral fullerene H2O@C60

Interactions between a water molecule and C60 in the endohedral fullerene H2O@C60

Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features

Chemical shielding of H2O and HF encapsulated inside a C60 cage

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Interactions between a water molecule and C₆₀ in the endohedral fullerene H₂O@C₆₀

Interactions between a water molecule and C₆₀ in the endohedral fullerene H₂O@C₆₀

Encapsulation of a Water Molecule inside C₆₀ Fullerene: The Impact of Confinement on Quantum Features