EVEN MORE RELIABLE NMR CHEMICAL-SHIFT COMPUTATIONS BY THE GIAO-MP2 METHOD

Authors
SCHLEYER PV GAUSS J BUHL M GREATREX R FOX MA
Citation
Pv. Schleyer et al., EVEN MORE RELIABLE NMR CHEMICAL-SHIFT COMPUTATIONS BY THE GIAO-MP2 METHOD, Journal of the Chemical Society, Chemical Communications, (23), 1993, pp. 1766-1768
Citations number
28
Categorie Soggetti
Chemistry
Journal title
Journal of the Chemical Society, Chemical Communications → ACNP
ISSN journal
00224936
Issue
23
Year of publication
1993
Pages
1766 - 1768
Database
ISI
SICI code
0022-4936(1993):23<1766:EMRNCC>2.0.ZU;2-0
Abstract
Correlated ab initio (GIAO-MP2) chemical shift computations agree exce llently with the newly remeasured B-11 and C-13 NMR values for the pro blem carboranes, 1 and 2, which had given poor IGLO results.