A THEORETICAL INVESTIGATION OF THE N-OXIDE MOIETY

Authors
PERNI RB KOWALCZYK PJ TREASURYWALA AM TRACY M
Citation
Rb. Perni et al., A THEORETICAL INVESTIGATION OF THE N-OXIDE MOIETY, Tetrahedron letters, 36(5), 1995, pp. 699-702
Citations number
23
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Tetrahedron letters → ACNP
ISSN journal
00404039
Volume
36
Issue
5
Year of publication
1995
Pages
699 - 702
Database
ISI
SICI code
0040-4039(1995)36:5<699:ATIOTN>2.0.ZU;2-2
Abstract
Molecular orbital calculations were carried out for pyridine-1-oxide a nd to determine the level of theory required to accurately represent t he N-O bond. The results clearly show that semi-empirical calculations fail to reproduce experimental values for bond lengths in pyridine-1- oxide. Lower level ab initio basis sets also provided poor results. ST O-6-31G* does, however provide good agreement with experiment for the N-O bond lengths of pyridine-1-oxide.