Molecular orbital study on qu artet molecules with trigonal axis of symmetry

Kazunari Yoshizawa, Masashi Hatanaka, Akihiro Ito, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

11 引用 (Scopus)

抄録

The ESR spectrum of the randomly oriented cationic triradical of 1,3,5-tris(diphenylamino)benzene (TDAB) is shown to agree well with the theoretical prediction of a quartet (5 = 3/2) molecule. The electronic structures of non-Kekulé-type isoelectronic molecules 1,3,5-trimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TAB3+) are discussed by means of the ab initio molecular orbital (MO) method in the unrestricted Hartree-Fock scheme. In TMB the quartet State with planar D3h geometry is predicted to lie 26.1 kcal/mol below the lowest doublet State with a planar C2V geometry in which one of the methylene groups has a longer C-C bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet State with planar D3h also lies 16.9 kcal/mol below the lowest doublet State with an orthogonal geometry where one of the amino groups is twisted out of the molecular plane. These quartet ground states result from the nearly threefold-degenerate Orbitals consisting of the nonbonding MOs. In addition, the quartet-doublet Splitting energy of TDAB is investigated using the semiempirical AM1 method.

元の言語英語
ページ(範囲)323-332
ページ数10
ジャーナルMolecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
232
発行部数1
DOI
出版物ステータス出版済み - 8 1 1993

Fingerprint

Molecular orbitals
molecular orbitals
Benzene
Molecules
Geometry
symmetry
geometry
benzene
molecules
methylene
Ground state
Electronic structure
Paramagnetic resonance
electronic structure
orbitals
ground state
rings
predictions
energy

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

これを引用

Molecular orbital study on qu artet molecules with trigonal axis of symmetry. / Yoshizawa, Kazunari; Hatanaka, Masashi; Ito, Akihiro; Tanaka, Kazuyoshi; Yamabe, Tokio.

:: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 巻 232, 番号 1, 01.08.1993, p. 323-332.

研究成果: ジャーナルへの寄稿記事

@article{2de89c7a5fd44232b2ad98a2aa0a4968,
title = "Molecular orbital study on qu artet molecules with trigonal axis of symmetry",
abstract = "The ESR spectrum of the randomly oriented cationic triradical of 1,3,5-tris(diphenylamino)benzene (TDAB) is shown to agree well with the theoretical prediction of a quartet (5 = 3/2) molecule. The electronic structures of non-Kekul{\'e}-type isoelectronic molecules 1,3,5-trimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TAB3+) are discussed by means of the ab initio molecular orbital (MO) method in the unrestricted Hartree-Fock scheme. In TMB the quartet State with planar D3h geometry is predicted to lie 26.1 kcal/mol below the lowest doublet State with a planar C2V geometry in which one of the methylene groups has a longer C-C bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet State with planar D3h also lies 16.9 kcal/mol below the lowest doublet State with an orthogonal geometry where one of the amino groups is twisted out of the molecular plane. These quartet ground states result from the nearly threefold-degenerate Orbitals consisting of the nonbonding MOs. In addition, the quartet-doublet Splitting energy of TDAB is investigated using the semiempirical AM1 method.",
author = "Kazunari Yoshizawa and Masashi Hatanaka and Akihiro Ito and Kazuyoshi Tanaka and Tokio Yamabe",
year = "1993",
month = "8",
day = "1",
doi = "10.1080/10587259308035722",
language = "English",
volume = "232",
pages = "323--332",
journal = "Molecular Crystals and Liquid Crystals",
issn = "1542-1406",
publisher = "Taylor and Francis Ltd.",
number = "1",

}

TY - JOUR

T1 - Molecular orbital study on qu artet molecules with trigonal axis of symmetry

AU - Yoshizawa, Kazunari

AU - Hatanaka, Masashi

AU - Ito, Akihiro

AU - Tanaka, Kazuyoshi

AU - Yamabe, Tokio

PY - 1993/8/1

Y1 - 1993/8/1

N2 - The ESR spectrum of the randomly oriented cationic triradical of 1,3,5-tris(diphenylamino)benzene (TDAB) is shown to agree well with the theoretical prediction of a quartet (5 = 3/2) molecule. The electronic structures of non-Kekulé-type isoelectronic molecules 1,3,5-trimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TAB3+) are discussed by means of the ab initio molecular orbital (MO) method in the unrestricted Hartree-Fock scheme. In TMB the quartet State with planar D3h geometry is predicted to lie 26.1 kcal/mol below the lowest doublet State with a planar C2V geometry in which one of the methylene groups has a longer C-C bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet State with planar D3h also lies 16.9 kcal/mol below the lowest doublet State with an orthogonal geometry where one of the amino groups is twisted out of the molecular plane. These quartet ground states result from the nearly threefold-degenerate Orbitals consisting of the nonbonding MOs. In addition, the quartet-doublet Splitting energy of TDAB is investigated using the semiempirical AM1 method.

AB - The ESR spectrum of the randomly oriented cationic triradical of 1,3,5-tris(diphenylamino)benzene (TDAB) is shown to agree well with the theoretical prediction of a quartet (5 = 3/2) molecule. The electronic structures of non-Kekulé-type isoelectronic molecules 1,3,5-trimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TAB3+) are discussed by means of the ab initio molecular orbital (MO) method in the unrestricted Hartree-Fock scheme. In TMB the quartet State with planar D3h geometry is predicted to lie 26.1 kcal/mol below the lowest doublet State with a planar C2V geometry in which one of the methylene groups has a longer C-C bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet State with planar D3h also lies 16.9 kcal/mol below the lowest doublet State with an orthogonal geometry where one of the amino groups is twisted out of the molecular plane. These quartet ground states result from the nearly threefold-degenerate Orbitals consisting of the nonbonding MOs. In addition, the quartet-doublet Splitting energy of TDAB is investigated using the semiempirical AM1 method.

UR - http://www.scopus.com/inward/record.url?scp=84963330406&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84963330406&partnerID=8YFLogxK

U2 - 10.1080/10587259308035722

DO - 10.1080/10587259308035722

M3 - Article

VL - 232

SP - 323

EP - 332

JO - Molecular Crystals and Liquid Crystals

JF - Molecular Crystals and Liquid Crystals

SN - 1542-1406

IS - 1

ER -