Quartet states of non-kekulé molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication

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

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

The electronic structures of non-Kekulé 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 kcal/mol below the lowest doublet state with a planar C2v geometry in which one of the methylene groups has a longer CC bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet state with planar D3h geometry also lies 17 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.

Original languageEnglish
Pages (from-to)483-488
Number of pages6
JournalChemical Physics Letters
Volume202
Issue number6
DOIs
Publication statusPublished - Feb 5 1993
Externally publishedYes

Fingerprint

Molecules
Geometry
geometry
molecules
Molecular orbitals
methylene
Ground state
Electronic structure
molecular orbitals
electronic structure
orbitals
ground state
1,3,5-trimethylenebenzene
rings

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Quartet states of non-kekulé molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication. / Yoshizawa, Kazunari; Hatanaka, Masashi; Ito, Akihiro; Tanaka, Kazuyoshi; Yamabe, Tokio.

In: Chemical Physics Letters, Vol. 202, No. 6, 05.02.1993, p. 483-488.

Research output: Contribution to journalArticle

Yoshizawa, Kazunari ; Hatanaka, Masashi ; Ito, Akihiro ; Tanaka, Kazuyoshi ; Yamabe, Tokio. / Quartet states of non-kekulé molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication. In: Chemical Physics Letters. 1993 ; Vol. 202, No. 6. pp. 483-488.
@article{c4fa2b058c174e879474815469e8b4a4,
title = "Quartet states of non-kekul{\'e} molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication",
abstract = "The electronic structures of non-Kekul{\'e} 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 kcal/mol below the lowest doublet state with a planar C2v geometry in which one of the methylene groups has a longer CC bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet state with planar D3h geometry also lies 17 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.",
author = "Kazunari Yoshizawa and Masashi Hatanaka and Akihiro Ito and Kazuyoshi Tanaka and Tokio Yamabe",
year = "1993",
month = "2",
day = "5",
doi = "10.1016/0009-2614(93)90035-Y",
language = "English",
volume = "202",
pages = "483--488",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "6",

}

TY - JOUR

T1 - Quartet states of non-kekulé molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication

AU - Yoshizawa, Kazunari

AU - Hatanaka, Masashi

AU - Ito, Akihiro

AU - Tanaka, Kazuyoshi

AU - Yamabe, Tokio

PY - 1993/2/5

Y1 - 1993/2/5

N2 - The electronic structures of non-Kekulé 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 kcal/mol below the lowest doublet state with a planar C2v geometry in which one of the methylene groups has a longer CC bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet state with planar D3h geometry also lies 17 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.

AB - The electronic structures of non-Kekulé 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 kcal/mol below the lowest doublet state with a planar C2v geometry in which one of the methylene groups has a longer CC bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet state with planar D3h geometry also lies 17 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.

UR - http://www.scopus.com/inward/record.url?scp=0006207259&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0006207259&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(93)90035-Y

DO - 10.1016/0009-2614(93)90035-Y

M3 - Article

AN - SCOPUS:0006207259

VL - 202

SP - 483

EP - 488

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 6

ER -