Bis-periazulene: a simple Kekule biradical with a triplet ground state

Authors
Nendel, M Goldfuss, B Houk, KN Hafner, K Grieser, U
Citation
M. Nendel et al., Bis-periazulene: a simple Kekule biradical with a triplet ground state, THEOR CH AC, 102(1-6), 1999, pp. 397-400
Citations number
13
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
102
Issue
1-6
Year of publication
1999
Pages
397 - 400
Database
ISI
SICI code
1432-881X(199906)102:1-6<397:BASKBW>2.0.ZU;2-R
Abstract
B3LYP/6-31C* calculations on bis-periazulene (cyclohepta[def]-fluorene) pre dict a triplet ground state for this molecule. The singlet has an aromatic 14 pi-electron periphery but is 2 kcal/mol higher in energy. The results ag ree with earlier predictions by Heilbronner.