Vibronic coupling and jahn-teller effects in negatively charged corannulene

Tokio Yamabe, Kazuyuki Yahara, Takashi Kato, Kazunari Yoshizawa

研究成果: ジャーナルへの寄稿記事

15 引用 (Scopus)

抄録

The vibronic (vibrational-electronic) interactions and the Jahn-Teller distortions in the mono- and trianions of corannulene, which shows.a bowl-shaped C5v structure in the neutral state, are discussed. Jahn-Teller active E2 modes of vibration remove the degenerate E1 state of the mono- and trianions to lead to Cs structures. We calculate the linear vibronic coupling constants in the corannulene anions using the B3LYP method, a hybrid (Hartree-Fock/density functional theory) method. The lowest two vibrational modes of 142 and 282 cm-1 have large vibronic coupling constants, thus significantly contributing to the Jahn-Teller distortions. The electronic features of corannulene and coronene are discussed from a viewpoint that corannulene can be viewed as a fragment of C60 and coronene as a fragment of graphite. Computed vibronic coupling constants in the corannulene anions are much larger than those in the coronene anions. The atomic motion in the Jahn-Teller active E2 modes of corannulene is somewhat vertical to the bowl-shaped structure. On the other hand, the Jahn-Teller active E2g modes of coronene and the resultant molecular distortions in its anions are strictly fixed on the molecular plane by symmetry. This contrast can explain the different vibronic features in corannulene and coronene. This fact may characterize the high-Tc superconductivity over 30 K in the alkali-metal complexes of C60 and the low-Tc superconductivity in the graphite intercalation compounds.

元の言語英語
ページ(範囲)589-595
ページ数7
ジャーナルJournal of Physical Chemistry A
104
発行部数3
DOI
出版物ステータス出版済み - 1 27 2000

Fingerprint

Jahn-Teller effect
Anions
electronics
anions
Superconductivity
vibration mode
superconductivity
graphite
fragments
Alkali Metals
Intercalation compounds
Graphite
Coordination Complexes
intercalation
alkali metals
corannulene
Density functional theory
density functional theory
coronene
symmetry

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

これを引用

Vibronic coupling and jahn-teller effects in negatively charged corannulene. / Yamabe, Tokio; Yahara, Kazuyuki; Kato, Takashi; Yoshizawa, Kazunari.

:: Journal of Physical Chemistry A, 巻 104, 番号 3, 27.01.2000, p. 589-595.

研究成果: ジャーナルへの寄稿記事

Yamabe, Tokio ; Yahara, Kazuyuki ; Kato, Takashi ; Yoshizawa, Kazunari. / Vibronic coupling and jahn-teller effects in negatively charged corannulene. :: Journal of Physical Chemistry A. 2000 ; 巻 104, 番号 3. pp. 589-595.
@article{06b8a7b55a854c188dd08275ef510e31,
title = "Vibronic coupling and jahn-teller effects in negatively charged corannulene",
abstract = "The vibronic (vibrational-electronic) interactions and the Jahn-Teller distortions in the mono- and trianions of corannulene, which shows.a bowl-shaped C5v structure in the neutral state, are discussed. Jahn-Teller active E2 modes of vibration remove the degenerate E1 state of the mono- and trianions to lead to Cs structures. We calculate the linear vibronic coupling constants in the corannulene anions using the B3LYP method, a hybrid (Hartree-Fock/density functional theory) method. The lowest two vibrational modes of 142 and 282 cm-1 have large vibronic coupling constants, thus significantly contributing to the Jahn-Teller distortions. The electronic features of corannulene and coronene are discussed from a viewpoint that corannulene can be viewed as a fragment of C60 and coronene as a fragment of graphite. Computed vibronic coupling constants in the corannulene anions are much larger than those in the coronene anions. The atomic motion in the Jahn-Teller active E2 modes of corannulene is somewhat vertical to the bowl-shaped structure. On the other hand, the Jahn-Teller active E2g modes of coronene and the resultant molecular distortions in its anions are strictly fixed on the molecular plane by symmetry. This contrast can explain the different vibronic features in corannulene and coronene. This fact may characterize the high-Tc superconductivity over 30 K in the alkali-metal complexes of C60 and the low-Tc superconductivity in the graphite intercalation compounds.",
author = "Tokio Yamabe and Kazuyuki Yahara and Takashi Kato and Kazunari Yoshizawa",
year = "2000",
month = "1",
day = "27",
doi = "10.1021/jp992496g",
language = "English",
volume = "104",
pages = "589--595",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "ACS Publications",
number = "3",

}

TY - JOUR

T1 - Vibronic coupling and jahn-teller effects in negatively charged corannulene

AU - Yamabe, Tokio

AU - Yahara, Kazuyuki

AU - Kato, Takashi

AU - Yoshizawa, Kazunari

PY - 2000/1/27

Y1 - 2000/1/27

N2 - The vibronic (vibrational-electronic) interactions and the Jahn-Teller distortions in the mono- and trianions of corannulene, which shows.a bowl-shaped C5v structure in the neutral state, are discussed. Jahn-Teller active E2 modes of vibration remove the degenerate E1 state of the mono- and trianions to lead to Cs structures. We calculate the linear vibronic coupling constants in the corannulene anions using the B3LYP method, a hybrid (Hartree-Fock/density functional theory) method. The lowest two vibrational modes of 142 and 282 cm-1 have large vibronic coupling constants, thus significantly contributing to the Jahn-Teller distortions. The electronic features of corannulene and coronene are discussed from a viewpoint that corannulene can be viewed as a fragment of C60 and coronene as a fragment of graphite. Computed vibronic coupling constants in the corannulene anions are much larger than those in the coronene anions. The atomic motion in the Jahn-Teller active E2 modes of corannulene is somewhat vertical to the bowl-shaped structure. On the other hand, the Jahn-Teller active E2g modes of coronene and the resultant molecular distortions in its anions are strictly fixed on the molecular plane by symmetry. This contrast can explain the different vibronic features in corannulene and coronene. This fact may characterize the high-Tc superconductivity over 30 K in the alkali-metal complexes of C60 and the low-Tc superconductivity in the graphite intercalation compounds.

AB - The vibronic (vibrational-electronic) interactions and the Jahn-Teller distortions in the mono- and trianions of corannulene, which shows.a bowl-shaped C5v structure in the neutral state, are discussed. Jahn-Teller active E2 modes of vibration remove the degenerate E1 state of the mono- and trianions to lead to Cs structures. We calculate the linear vibronic coupling constants in the corannulene anions using the B3LYP method, a hybrid (Hartree-Fock/density functional theory) method. The lowest two vibrational modes of 142 and 282 cm-1 have large vibronic coupling constants, thus significantly contributing to the Jahn-Teller distortions. The electronic features of corannulene and coronene are discussed from a viewpoint that corannulene can be viewed as a fragment of C60 and coronene as a fragment of graphite. Computed vibronic coupling constants in the corannulene anions are much larger than those in the coronene anions. The atomic motion in the Jahn-Teller active E2 modes of corannulene is somewhat vertical to the bowl-shaped structure. On the other hand, the Jahn-Teller active E2g modes of coronene and the resultant molecular distortions in its anions are strictly fixed on the molecular plane by symmetry. This contrast can explain the different vibronic features in corannulene and coronene. This fact may characterize the high-Tc superconductivity over 30 K in the alkali-metal complexes of C60 and the low-Tc superconductivity in the graphite intercalation compounds.

UR - http://www.scopus.com/inward/record.url?scp=0000551843&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000551843&partnerID=8YFLogxK

U2 - 10.1021/jp992496g

DO - 10.1021/jp992496g

M3 - Article

AN - SCOPUS:0000551843

VL - 104

SP - 589

EP - 595

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 3

ER -