Effect of substitution on the curvature and bowl-to-bowl inversion barrierof bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X = B-, N+, P+ and Si)

Authors
Sastry, GN Rao, HSP Bednarek, P Priyakumar, UD
Citation
Gn. Sastry et al., Effect of substitution on the curvature and bowl-to-bowl inversion barrierof bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X = B-, N+, P+ and Si), CHEM COMMUN, (10), 2000, pp. 843-844
Citations number
10
Categorie Soggetti
Chemistry
Journal title
CHEMICAL COMMUNICATIONS
ISSN journal
13597345 → ACNP
Issue
10
Year of publication
2000
Pages
843 - 844
Database
ISI
SICI code
1359-7345(2000):10<843:EOSOTC>2.0.ZU;2-D
Abstract
Ab initio MO and DFT calculations predict that replacement of a single carb on by an isoelectronic species on the corannulene skeleton can effectively arrest the bowl shape or flatten it and the bowl rigidity, curvature and re lative stabilties of the positional isomers are solely controlled by the si ze of the substituent and site of substitution.