Photophysical properties of hexa-functionalized C60 derivatives: Spectroscopic and quantum-chemical investigations

P. F. Coheur; J. Cornil; D. A. Dos Santos; P. R. Birkett; J. Liévin; J. L. Brédas; D. R.M. Walton; R. Taylor; H. W. Kroto; R. Colin

doi:10.1063/1.481485

Photophysical properties of hexa-functionalized C₆₀ derivatives: Spectroscopic and quantum-chemical investigations

P. F. Coheur^*, J. Cornil, D. A. Dos Santos, P. R. Birkett, J. Liévin, J. L. Brédas, D. R.M. Walton, R. Taylor, H. W. Kroto, R. Colin

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

The photophysical properties of hexa-functionalized C₆₀ derivatives (C₆₀Cl₆, C₆₀Ph₅Cl, C₆₀Ph₅H, and two C₆₀Ph₅OH isomers) have been investigated by means of UV-visible absorption and fluorescence spectroscopy in cyclohexane solution and quantum-chemical calculations derived from semiempirical Hartree-Fock approaches. A very good agreement is obtained between the measured absorption and fluorescence spectra and the calculated excitation energies, thus allowing for a detailed assignment of the optical features. The effects of symmetry and chemical nature of the functional groups on the ground-state and spectroscopic properties of the C₆₀ derivatives are discussed.

Original language	English (US)
Pages (from-to)	8555-8566
Number of pages	12
Journal	JOURNAL OF CHEMICAL PHYSICS
Volume	112
Issue number	19
DOIs	https://doi.org/10.1063/1.481485
State	Published - May 15 2000
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Photophysical properties of hexa-functionalized C60 derivatives: Spectroscopic and quantum-chemical investigations",

abstract = "The photophysical properties of hexa-functionalized C60 derivatives (C60Cl6, C60Ph5Cl, C60Ph5H, and two C60Ph5OH isomers) have been investigated by means of UV-visible absorption and fluorescence spectroscopy in cyclohexane solution and quantum-chemical calculations derived from semiempirical Hartree-Fock approaches. A very good agreement is obtained between the measured absorption and fluorescence spectra and the calculated excitation energies, thus allowing for a detailed assignment of the optical features. The effects of symmetry and chemical nature of the functional groups on the ground-state and spectroscopic properties of the C60 derivatives are discussed.",

author = "Coheur, {P. F.} and J. Cornil and {Dos Santos}, {D. A.} and Birkett, {P. R.} and J. Li{\'e}vin and Br{\'e}das, {J. L.} and Walton, {D. R.M.} and R. Taylor and Kroto, {H. W.} and R. Colin",

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doi = "10.1063/1.481485",

language = "English (US)",

volume = "112",

pages = "8555--8566",

journal = "JOURNAL OF CHEMICAL PHYSICS",

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TY - JOUR

T1 - Photophysical properties of hexa-functionalized C60 derivatives

T2 - Spectroscopic and quantum-chemical investigations

AU - Coheur, P. F.

AU - Cornil, J.

AU - Dos Santos, D. A.

AU - Birkett, P. R.

AU - Liévin, J.

AU - Brédas, J. L.

AU - Walton, D. R.M.

AU - Taylor, R.

AU - Kroto, H. W.

AU - Colin, R.

PY - 2000/5/15

Y1 - 2000/5/15

N2 - The photophysical properties of hexa-functionalized C60 derivatives (C60Cl6, C60Ph5Cl, C60Ph5H, and two C60Ph5OH isomers) have been investigated by means of UV-visible absorption and fluorescence spectroscopy in cyclohexane solution and quantum-chemical calculations derived from semiempirical Hartree-Fock approaches. A very good agreement is obtained between the measured absorption and fluorescence spectra and the calculated excitation energies, thus allowing for a detailed assignment of the optical features. The effects of symmetry and chemical nature of the functional groups on the ground-state and spectroscopic properties of the C60 derivatives are discussed.

AB - The photophysical properties of hexa-functionalized C60 derivatives (C60Cl6, C60Ph5Cl, C60Ph5H, and two C60Ph5OH isomers) have been investigated by means of UV-visible absorption and fluorescence spectroscopy in cyclohexane solution and quantum-chemical calculations derived from semiempirical Hartree-Fock approaches. A very good agreement is obtained between the measured absorption and fluorescence spectra and the calculated excitation energies, thus allowing for a detailed assignment of the optical features. The effects of symmetry and chemical nature of the functional groups on the ground-state and spectroscopic properties of the C60 derivatives are discussed.

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U2 - 10.1063/1.481485

DO - 10.1063/1.481485

M3 - Article

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JF - JOURNAL OF CHEMICAL PHYSICS

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ER -

Photophysical properties of hexa-functionalized C₆₀ derivatives: Spectroscopic and quantum-chemical investigations

Abstract

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