Vibronic effects in the MCD spectrum of buckminsterfullerene

Marconi, Giancarlo; Salvi, Pier Remigio

doi:10.1016/0009-2614(93)85288-y

Cited by 6 publications

(8 citation statements)

References 20 publications

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“…We do not agree with that conclusion as the CNDO/S method used with the limited number of configurations yields the intensities and the magnetic moments of the Τ1u-symmetry states to be strongly at variance with the MCD experiment [4] and also with our later calculations [1]. Moreover, the energies and intensities calculated for the three low-energy T1 u states obtained by Marconi and Salvi [3,5] are also inconsistent with those recently found using the CNDO/S method employed at the same level of CI treatment [6]. Using SCFPPP method as a guide, the possible causes of these inconsistencies are discussed in certain detail in this paper.…”

Section: Introductioncontrasting

confidence: 68%

“…Thus, our objections regarding MCD results from Ref. [3] would apply also to those reported most recently [5].…”

Section: Resultsmentioning

confidence: 77%

“…As the details of the CNDO/S parametrization were not given in Refs. [3,5,6], we cannot conclusively state which of sets C or D are the correct ones. To avoid speculation, however, we can always compare the results from Ref.…”

Section: Resultsmentioning

confidence: 93%

“…Therefore, in contrast with the conclusion of Refs. [3] and [5] the results of CNDO/S calculations depend not only on the parametrization but also on the number of configuration used in the actual calculations. On the other hand, comparing the intensities and the energies in part C and D of Table, we face something puzzling.…”

Section: Resultsmentioning

confidence: 99%

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Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C₆₀Molecule

Pilch¹,

Pawlikowski²

1993

Acta Phys. Pol. A

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Α1/D0 and D0 characteristics of magnetic circular dichroism and absorption spectra are studied for the low-energy Ag → T1u transitions in the C60 molecule in terms of the self-consistent field Parieser-Parr -Pople method applied in the full configuration interaction -i treatment. The effects are discussed at different levels of configuration interaction and the results are compared to the earlier ones obtained From the CNDO/S method. We argue that the earlier treatment fails to account correctly for the experimental magnetic circular dichroism and absorption spectra of C60 molecule. This is most probably due to deficiency of the configuration interaction basis set and/or to the intrinsic parametrization of complete neglect of differential overlap method.

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Section: Introductioncontrasting

confidence: 68%

“…Thus, our objections regarding MCD results from Ref. [3] would apply also to those reported most recently [5].…”

Section: Resultsmentioning

confidence: 77%

Section: Resultsmentioning

confidence: 93%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C₆₀Molecule

Pilch¹,

Pawlikowski²

1993

Acta Phys. Pol. A

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“…In the 400-450 nm region, all except IV have maxima at 402-408 nm but the adducts exhibit a second distinct peak in the 419-431 nm region (whereas C 60 has two very little peaks). 5 The modification to C 60 with a side ring reducs its symmetry from kh to C 2 , or C.. Another noticeable difference is in the 450-700 nm region; the parent C 60 has distinct fine structures: multiple pairs of peak-shoulder appear at 537-541 nm, 560-569 nm, 592-598 nm, and 621 nm; but these bands are obscured in all adducts.…”

Section: Resultsmentioning

confidence: 99%

Fluorescence of Cyclic Adducts of Fullerene

Lin

Shiu

et al. 1994

MRS Proc.

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Five cyclic adducts C 60 C 4 H 6 , C 60 C 5 H 6 , C 60 N1-C0 2 , C 60 NCO 2 Et, and C 60 CHCO 2 Et have been synthesized and their absorption and fluorescence spectral properties investigated and compared with those of the parent. Breaking the structural symmetry of C 60 apparently resulted in enhancing the quantum yield two to three-folds in some adducts and thus made fluorescence much easier to be measured at room temperature. New absorption bands and altered fluorescence spectra were observed in the adducts. The Stokes' shifts of the adducts were small, about 4-5 nrm, compared to 68 nm for the parent compound. All the adducts exhibited a single fluorescence lifetime about the same as C 60 (ca. 1.3 ns). Aliphatic solvents had little influence on the absorption or fluorescence spectral profile except on the molar absorptivity whereas aromatic and polar solvents strongly interacted with the adducts causing a peak broadening effect.

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Chiral Induction in Buckminsterfullerene Using a Metal–Organic Framework

Kitao

Nada

et al. 2021

Angewandte Chemie

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Chiral induction is an emerging topic of interest in various areas of chemistry because of its relationship to the elusive mechanism of spontaneous symmetry breaking in nature. Buckminsterfullerene (C60) with the shape of a highly symmetric truncated icosahedron has rarely been referred for chiral induction due to the difficult symmetry breaking. In this work, we demonstrate that a chiral metal–organic framework (MOF) can provide a key field for chiral induction. C60 could be incorporated into the chiral nanochannels of the MOF using an in situ self‐assembly strategy. The circular dichroism spectra of the resulting nanocomposites showed an intense chiral signal in the absorption region of C60. Experimental and theoretical studies showed that this unprecedented chiral induction of C60 was attributed to hybridization of the molecular orbitals through a close association with the pore surface of the MOF. Our method can endow highly symmetric achiral compounds with chirality, paving the new way toward fabrication of novel chiral nanomaterials.

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Vibronic effects in the MCD spectrum of buckminsterfullerene

Cited by 6 publications

References 20 publications

Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C₆₀Molecule

Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C₆₀Molecule

Fluorescence of Cyclic Adducts of Fullerene

Chiral Induction in Buckminsterfullerene Using a Metal–Organic Framework

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Vibronic effects in the MCD spectrum of buckminsterfullerene

Cited by 6 publications

References 20 publications

Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C60Molecule

Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C60Molecule

Fluorescence of Cyclic Adducts of Fullerene

Chiral Induction in Buckminsterfullerene Using a Metal–Organic Framework

Contact Info

Product

Resources

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Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C₆₀Molecule

Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C₆₀Molecule