An ab initio study of the NMR properties (absolute shieldings and NICS) ofa series of significant aromatic and antiaromatic compounds

Authors
Alkorta, I Rozas, I Elguero, J
Citation
I. Alkorta et al., An ab initio study of the NMR properties (absolute shieldings and NICS) ofa series of significant aromatic and antiaromatic compounds, TETRAHEDRON, 57(28), 2001, pp. 6043-6049
Citations number
58
Categorie Soggetti
Chemistry & Analysis","Organic Chemistry/Polymer Science
Journal title
TETRAHEDRON
ISSN journal
00404020 → ACNP
Volume
57
Issue
28
Year of publication
2001
Pages
6043 - 6049
Database
ISI
SICI code
0040-4020(20010709)57:28<6043:AAISOT>2.0.ZU;2-O
Abstract
The absolute shieldings of protons and the nuclear independent chemical shi fts of six aromatic and antiaromatic hydrocarbons have been calculated at t he GIAO/B3LYP/6-31C* level. In general, the results are in agreement with t he experiment ones except in the case of 1,5,9-tridehydro[1,2]annulene 7. T hree possible explanations have been tested for this compound concluding th at the anomaly (similar to 14 ppm!) probably lies on the use of a DFT appro ach. (C) 2001 Elsevier Science Ltd. All rights reserved.