O-17 AND C-13 NMR AB-INITIO IGLO GIAO-MP2 STUDY OF OXONIUM AND CARBOXONIUM IONS (DICATIONS) AND COMPARISON WITH EXPERIMENTAL-DATA

Authors
OLAH GA BURRICHTER A RASUL G GNANN R CHRISTE KO PRAKASH GKS
Citation
Ga. Olah et al., O-17 AND C-13 NMR AB-INITIO IGLO GIAO-MP2 STUDY OF OXONIUM AND CARBOXONIUM IONS (DICATIONS) AND COMPARISON WITH EXPERIMENTAL-DATA, Journal of the American Chemical Society, 119(34), 1997, pp. 8035-8042
Citations number
59
Categorie Soggetti
Chemistry
Journal title
Journal of the American Chemical Society → ACNP
ISSN journal
00027863
Volume
119
Issue
34
Year of publication
1997
Pages
8035 - 8042
Database
ISI
SICI code
0002-7863(1997)119:34<8035:OACNAI>2.0.ZU;2-2
Abstract
A series of oxonium and carboxonium ions and their corresponding proto nated dications were investigated by ab initio/IGLO/GIAO-MP2 methods. The calculated O-17 and C-13 NMR chemical shifts were compared with th e solution phase experimental data for the monocations. The structures and energies of a number of oxonium and carboxonium dications and the effect of diprotonation on the O-17 and C-13 NMR chemical shifts were also studied.