A simple treatment to design NBMO degenerate systems in alternant and non-alternant hydrocarbons

Yuriko Aoki, Akira Imamura

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

A simple treatment for systems with many degenerate non-bonding molecular orbitals (NBMO's) in alternant and non-alternant hydrocarbons without performing computer calculations is presented at the Hückel level. Using Hückel theory, we have proven that the linkage between carbon atoms with coefficients of zero in an NBMO does not present any substantial action to the original NBMO. By using this simple rule, many polycyclic conjugated hydrocarbons possessing high spin multiplicity are hypothesized. We term these NBMO degenerate systems "NBMO network systems". This treatment can be expected to provide information for designing novel organic high-spin molecules including possible ferromagnetic substances in particular those consisting of non-alternant polycyclic conjugated hydrocarbons.

Original languageEnglish
Pages (from-to)155-180
Number of pages26
JournalTheoretica Chimica Acta
Volume84
Issue number3
DOIs
Publication statusPublished - Nov 1 1992

Fingerprint

Cyclic Hydrocarbons
Hydrocarbons
Carbon

All Science Journal Classification (ASJC) codes

  • Chiropractics

Cite this

A simple treatment to design NBMO degenerate systems in alternant and non-alternant hydrocarbons. / Aoki, Yuriko; Imamura, Akira.

In: Theoretica Chimica Acta, Vol. 84, No. 3, 01.11.1992, p. 155-180.

Research output: Contribution to journalArticle

@article{d7d5b15feb2f4d0f9117b39f3e3ec618,
title = "A simple treatment to design NBMO degenerate systems in alternant and non-alternant hydrocarbons",
abstract = "A simple treatment for systems with many degenerate non-bonding molecular orbitals (NBMO's) in alternant and non-alternant hydrocarbons without performing computer calculations is presented at the H{\"u}ckel level. Using H{\"u}ckel theory, we have proven that the linkage between carbon atoms with coefficients of zero in an NBMO does not present any substantial action to the original NBMO. By using this simple rule, many polycyclic conjugated hydrocarbons possessing high spin multiplicity are hypothesized. We term these NBMO degenerate systems {"}NBMO network systems{"}. This treatment can be expected to provide information for designing novel organic high-spin molecules including possible ferromagnetic substances in particular those consisting of non-alternant polycyclic conjugated hydrocarbons.",
author = "Yuriko Aoki and Akira Imamura",
year = "1992",
month = "11",
day = "1",
doi = "10.1007/BF01113206",
language = "English",
volume = "84",
pages = "155--180",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",
number = "3",

}

TY - JOUR

T1 - A simple treatment to design NBMO degenerate systems in alternant and non-alternant hydrocarbons

AU - Aoki, Yuriko

AU - Imamura, Akira

PY - 1992/11/1

Y1 - 1992/11/1

N2 - A simple treatment for systems with many degenerate non-bonding molecular orbitals (NBMO's) in alternant and non-alternant hydrocarbons without performing computer calculations is presented at the Hückel level. Using Hückel theory, we have proven that the linkage between carbon atoms with coefficients of zero in an NBMO does not present any substantial action to the original NBMO. By using this simple rule, many polycyclic conjugated hydrocarbons possessing high spin multiplicity are hypothesized. We term these NBMO degenerate systems "NBMO network systems". This treatment can be expected to provide information for designing novel organic high-spin molecules including possible ferromagnetic substances in particular those consisting of non-alternant polycyclic conjugated hydrocarbons.

AB - A simple treatment for systems with many degenerate non-bonding molecular orbitals (NBMO's) in alternant and non-alternant hydrocarbons without performing computer calculations is presented at the Hückel level. Using Hückel theory, we have proven that the linkage between carbon atoms with coefficients of zero in an NBMO does not present any substantial action to the original NBMO. By using this simple rule, many polycyclic conjugated hydrocarbons possessing high spin multiplicity are hypothesized. We term these NBMO degenerate systems "NBMO network systems". This treatment can be expected to provide information for designing novel organic high-spin molecules including possible ferromagnetic substances in particular those consisting of non-alternant polycyclic conjugated hydrocarbons.

UR - http://www.scopus.com/inward/record.url?scp=0040924229&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0040924229&partnerID=8YFLogxK

U2 - 10.1007/BF01113206

DO - 10.1007/BF01113206

M3 - Article

VL - 84

SP - 155

EP - 180

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 3

ER -