| Literature DB >> 12605470 |
Chaitanya S Wannere1, Paul Von Ragué Schleyer.
Abstract
Conventional explanations of proton NMR chemical shifts need fundamental revisions. Ab initio (IGLO) analyses reveal that the downfield delta (1)H of benzene is not due to deshielding ring current effects; the shielding is less than the pi contribution to vinyl delta (1)Hs. Enhanced deshielding sigma CC influences are responsible for the more downfield delta (1)Hs of the inner protons of naphthalene and anthracene. Double pi effects shield ethynyl Hs; there is no evidence for a special "ring current influence."Entities:
Year: 2003 PMID: 12605470 DOI: 10.1021/ol027327k
Source DB: PubMed Journal: Org Lett ISSN: 1523-7052 Impact factor: 6.005