BOWL-TO-BOWL INVERSION IN POLYNUCLEAR AROMATIC-HYDROCARBONS WITH CURVED SURFACES - AN AB-INITIO STUDY

Authors
SYGULA A RABIDEAU PW
Citation
A. Sygula et Pw. Rabideau, BOWL-TO-BOWL INVERSION IN POLYNUCLEAR AROMATIC-HYDROCARBONS WITH CURVED SURFACES - AN AB-INITIO STUDY, Journal of the Chemical Society, Chemical Communications, (12), 1994, pp. 1497-1499
Citations number
17
Categorie Soggetti
Chemistry
Journal title
Journal of the Chemical Society, Chemical Communications → ACNP
ISSN journal
00224936
Issue
12
Year of publication
1994
Pages
1497 - 1499
Database
ISI
SICI code
0022-4936(1994):12<1497:BIIPAW>2.0.ZU;2-S
Abstract
Ab initio calculations predict planar transition states for bowl-to-bo wl inversions in corannulene, ethenocorannulene and semibuckminsterful lerene with barriers of 14.4, 34.4 and ca. 74 kcal mol(-1), (1 cal = 4 .184 J), respectively, but a non-planar transition state for 1,2-dihyd rocorannulene with a barrier of 10.9 kcal mol(-1).