Antiferromagnetic spin couplings in cyclobutadiene chains

G  Raos; S J  McNicholas; J  Gerratt; D L  Cooper; P B  Karadakov

Antiferromagnetic spin couplings in cyclobutadiene chains

G Raos, S J McNicholas, J Gerratt, D L Cooper, P B Karadakov

Chemistry

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

Abstract

The spin-coupled method, which adopts the most general single-configuration model wave function, has been used to investigate the electronic structure of dimethylenepolycyclobutadienes. A triplet ''antipair'' is localized on each four-membered ring: the spins of the antipairs are coupled in an antiferromagnetic fashion along the chain. Thus, for an even number of cyclobutadiene units the ground state spin multiplicity is singlet, and for an odd number of units it is tripler. The singlet and tripler states become degenerate in a long chain.

Original language	English
Pages (from-to)	6688-6691
Number of pages	4
Journal	Journal of Physical Chemistry B
Volume	101
Issue number	34
Publication status	Published - 21 Aug 1997

Keywords

COUPLED WAVE-FUNCTION
NON-KEKULE MOLECULES
PI-ELECTRON SYSTEMS
VALENCE BOND THEORY
GROUND-STATE
ABINITIO CALCULATIONS
2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL
HYDROCARBONS
BENZENE
ISOMER

Cite this

@article{eb7d3d0232cc4719b20138ba5a454108,

title = "Antiferromagnetic spin couplings in cyclobutadiene chains",

abstract = "The spin-coupled method, which adopts the most general single-configuration model wave function, has been used to investigate the electronic structure of dimethylenepolycyclobutadienes. A triplet ''antipair'' is localized on each four-membered ring: the spins of the antipairs are coupled in an antiferromagnetic fashion along the chain. Thus, for an even number of cyclobutadiene units the ground state spin multiplicity is singlet, and for an odd number of units it is tripler. The singlet and tripler states become degenerate in a long chain.",

keywords = "COUPLED WAVE-FUNCTION, NON-KEKULE MOLECULES, PI-ELECTRON SYSTEMS, VALENCE BOND THEORY, GROUND-STATE, ABINITIO CALCULATIONS, 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL, HYDROCARBONS, BENZENE, ISOMER",

author = "G Raos and McNicholas, {S J} and J Gerratt and Cooper, {D L} and Karadakov, {P B}",

year = "1997",

month = aug,

day = "21",

language = "English",

volume = "101",

pages = "6688--6691",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

number = "34",

}

TY - JOUR

T1 - Antiferromagnetic spin couplings in cyclobutadiene chains

AU - Raos, G

AU - McNicholas, S J

AU - Gerratt, J

AU - Cooper, D L

AU - Karadakov, P B

PY - 1997/8/21

Y1 - 1997/8/21

N2 - The spin-coupled method, which adopts the most general single-configuration model wave function, has been used to investigate the electronic structure of dimethylenepolycyclobutadienes. A triplet ''antipair'' is localized on each four-membered ring: the spins of the antipairs are coupled in an antiferromagnetic fashion along the chain. Thus, for an even number of cyclobutadiene units the ground state spin multiplicity is singlet, and for an odd number of units it is tripler. The singlet and tripler states become degenerate in a long chain.

AB - The spin-coupled method, which adopts the most general single-configuration model wave function, has been used to investigate the electronic structure of dimethylenepolycyclobutadienes. A triplet ''antipair'' is localized on each four-membered ring: the spins of the antipairs are coupled in an antiferromagnetic fashion along the chain. Thus, for an even number of cyclobutadiene units the ground state spin multiplicity is singlet, and for an odd number of units it is tripler. The singlet and tripler states become degenerate in a long chain.

KW - COUPLED WAVE-FUNCTION

KW - NON-KEKULE MOLECULES

KW - PI-ELECTRON SYSTEMS

KW - VALENCE BOND THEORY

KW - GROUND-STATE

KW - ABINITIO CALCULATIONS

KW - 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL

KW - HYDROCARBONS

KW - BENZENE

KW - ISOMER

M3 - Article

SN - 1520-6106

VL - 101

SP - 6688

EP - 6691

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 34

ER -