Characterization of six isomers of [84]fullerene C84 by electrochemistry, electron spin resonance spectroscopy, and molecular energy levels calculations

José Antonio Azamar-Barrios; T. John S. Dennis; Shaumo Sadhukan; Hisanori Shinohara; Gustavo E. Scuseria; Alain Pénicaud

doi:10.1021/jp003649z

Characterization of six isomers of [84]fullerene C₈₄ by electrochemistry, electron spin resonance spectroscopy, and molecular energy levels calculations

José Antonio Azamar-Barrios
, T. John S. Dennis
, Shaumo Sadhukan
, Hisanori Shinohara
, Gustavo E. Scuseria
, Alain Pénicaud^*

^*Corresponding author for this work

Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional
Nagoya University
Queen Mary University of London
Rice Quantum Institute
Centre de Recherche Paul Pascal

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

44 Citations (Scopus)

Abstract

The electrochemical and electron spin resonance (ESR) fingerprints of six isomers of C₈₄ [D₂(IV), D_2d(II), D_2d(I), D₂(II), C₂(IV), and C_s(b)] are presented together with density functional theory (DFT) calculations of the molecular orbitals (MO) energy levels for a total of 10 isomers (D₂(IV), D_2d(II), D_2d(I), D₂(II), C_sV), and C₂(I) to C₂(V)). Comparison between calculations and electrochemical data shows a true synergy between calculated energy levels and experimental redox potentials. Assignments are proposed of the C₂ isomer as C₂(IV) and tentatively of the C_s(b) isomer as C_s(V). The temperature-dependent ESR spectra of D₂(IV) and D_2d(II) singly charged ions show an abrupt change around 150 K which is ascribed to a change of spin state. Additionally, the room-temperature solution ESR spectra of all isomers studied exhibit a fine structure characteristic of each isomer.

Original language	English
Pages (from-to)	4627-4632
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	105
Issue number	19
DOIs	https://doi.org/10.1021/jp003649z
Publication status	Published - 17 May 2001
Externally published	Yes

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@article{67e4cde3c1494a759167c07b8ee2d952,

title = "Characterization of six isomers of [84]fullerene C84 by electrochemistry, electron spin resonance spectroscopy, and molecular energy levels calculations",

abstract = "The electrochemical and electron spin resonance (ESR) fingerprints of six isomers of C84 [D2(IV), D2d(II), D2d(I), D2(II), C2(IV), and Cs(b)] are presented together with density functional theory (DFT) calculations of the molecular orbitals (MO) energy levels for a total of 10 isomers (D2(IV), D2d(II), D2d(I), D2(II), CsV), and C2(I) to C2(V)). Comparison between calculations and electrochemical data shows a true synergy between calculated energy levels and experimental redox potentials. Assignments are proposed of the C2 isomer as C2(IV) and tentatively of the Cs(b) isomer as Cs(V). The temperature-dependent ESR spectra of D2(IV) and D2d(II) singly charged ions show an abrupt change around 150 K which is ascribed to a change of spin state. Additionally, the room-temperature solution ESR spectra of all isomers studied exhibit a fine structure characteristic of each isomer.",

author = "Azamar-Barrios, \{Jos{\'e} Antonio\} and Dennis, \{T. John S.\} and Shaumo Sadhukan and Hisanori Shinohara and Scuseria, \{Gustavo E.\} and Alain P{\'e}nicaud",

year = "2001",

month = may,

day = "17",

doi = "10.1021/jp003649z",

language = "English",

volume = "105",

pages = "4627--4632",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

number = "19",

}

Characterization of six isomers of [84]fullerene C₈₄ by electrochemistry, electron spin resonance spectroscopy, and molecular energy levels calculations. / Azamar-Barrios, José Antonio; Dennis, T. John S.; Sadhukan, Shaumo et al.
In: Journal of Physical Chemistry A, Vol. 105, No. 19, 17.05.2001, p. 4627-4632.

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

TY - JOUR

T1 - Characterization of six isomers of [84]fullerene C84 by electrochemistry, electron spin resonance spectroscopy, and molecular energy levels calculations

AU - Azamar-Barrios, José Antonio

AU - Dennis, T. John S.

AU - Sadhukan, Shaumo

AU - Shinohara, Hisanori

AU - Scuseria, Gustavo E.

AU - Pénicaud, Alain

PY - 2001/5/17

Y1 - 2001/5/17

N2 - The electrochemical and electron spin resonance (ESR) fingerprints of six isomers of C84 [D2(IV), D2d(II), D2d(I), D2(II), C2(IV), and Cs(b)] are presented together with density functional theory (DFT) calculations of the molecular orbitals (MO) energy levels for a total of 10 isomers (D2(IV), D2d(II), D2d(I), D2(II), CsV), and C2(I) to C2(V)). Comparison between calculations and electrochemical data shows a true synergy between calculated energy levels and experimental redox potentials. Assignments are proposed of the C2 isomer as C2(IV) and tentatively of the Cs(b) isomer as Cs(V). The temperature-dependent ESR spectra of D2(IV) and D2d(II) singly charged ions show an abrupt change around 150 K which is ascribed to a change of spin state. Additionally, the room-temperature solution ESR spectra of all isomers studied exhibit a fine structure characteristic of each isomer.

AB - The electrochemical and electron spin resonance (ESR) fingerprints of six isomers of C84 [D2(IV), D2d(II), D2d(I), D2(II), C2(IV), and Cs(b)] are presented together with density functional theory (DFT) calculations of the molecular orbitals (MO) energy levels for a total of 10 isomers (D2(IV), D2d(II), D2d(I), D2(II), CsV), and C2(I) to C2(V)). Comparison between calculations and electrochemical data shows a true synergy between calculated energy levels and experimental redox potentials. Assignments are proposed of the C2 isomer as C2(IV) and tentatively of the Cs(b) isomer as Cs(V). The temperature-dependent ESR spectra of D2(IV) and D2d(II) singly charged ions show an abrupt change around 150 K which is ascribed to a change of spin state. Additionally, the room-temperature solution ESR spectra of all isomers studied exhibit a fine structure characteristic of each isomer.

UR - https://www.scopus.com/pages/publications/0035902315

U2 - 10.1021/jp003649z

DO - 10.1021/jp003649z

M3 - Article

AN - SCOPUS:0035902315

SN - 1089-5639

VL - 105

SP - 4627

EP - 4632

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 19

ER -

Characterization of six isomers of [84]fullerene C₈₄ by electrochemistry, electron spin resonance spectroscopy, and molecular energy levels calculations

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