The alkylidenphthalan-1-alkylisobenzofuran equilibrium: A computational study

Authors
Friedrichsen, W
Citation
W. Friedrichsen, The alkylidenphthalan-1-alkylisobenzofuran equilibrium: A computational study, STRUCT CHEM, 10(1), 1999, pp. 47-52
Citations number
57
Categorie Soggetti
Chemistry
Journal title
STRUCTURAL CHEMISTRY
ISSN journal
10400400 → ACNP
Volume
10
Issue
1
Year of publication
1999
Pages
47 - 52
Database
ISI
SICI code
1040-0400(199902)10:1<47:TAEACS>2.0.ZU;2-N
Abstract
Semiempirical (AM1, PM3) and density functional theoretical studies (B3LYP/ 6-31G*) are reported for the tautomerism of 2-methylidene-2,5-dihydrofurans (3a-e) and the corresponding 2-methylfurans (4a-e) and of benzannulated de rivatives (5a-e, 6a-e, 7-14).