Citation
Mu. Frederiksen et al., Are polarized cyclobutadienes non-aromatic?, AUST J CHEM, 53(6), 2000, pp. 443-449
Citations number
30
Categorie Soggetti
Chemistry
Journal title
AUSTRALIAN JOURNAL OF CHEMISTRY
ISSN journal
00049425
→ ACNP
Volume
53
Issue
6
Year of publication
2000
Pages
443 - 449
Database
ISI
SICI code
0004-9425(2000)53:6<443:APCN>2.0.ZU;2-M
Abstract
A series of non-alternant cyclobutadienes, both hydrocarbon and heteroatom-
substituted, are examined by means of PM3 semiempirical molecular orbital c
alculations. The results show that even very substantial polarization has n
o simply predictable effect on antiaromatic character as measured by the si
nglet-triplet energy gap. MP2 calculations on selected hydrocarbons lead to
the same conclusion.