On the electronic structure of some mono- and bisoxazolines

Citation
B. Kovac et al., On the electronic structure of some mono- and bisoxazolines, J CHEM S P2, (11), 1999, pp. 2455-2459
Citations number
41
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
ISSN journal
03009580 → ACNP
Issue
11
Year of publication
1999
Pages
2455 - 2459
Database
ISI
SICI code
0300-9580(199911):11<2455:OTESOS>2.0.ZU;2-N
Abstract
He(I) photoelectron (PE) spectra of 2-methyl-4,5-dihydro-1,3-oxazole 1, 4-( tert-butyl)-2-{[4-(tert-butyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl}-4,5-dihy dro-1,3-oxazole 2, 4-(tert-butyl)-2-{1-[4-(tert-butyl)-4,5-dihydro-1,3-oxaz ol-2-yl]-1-methylethyl} -4,5-dihydro-1,3-oxazole 3, 4-phenyl-2-[(4-phenyl-4 ,5-dihydro-1,3-oxazol-2-yl)methyl]-4,5-dihydro-1,3-oxazole 4, 2-[1-methyl-1 -(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethyl]-4-phenyl-4,5-dihydro-1,3-oxaz ole 5, 2-(4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl)phenol 6, N-phenyl-N-[2-( 4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]amine 7, N-methyl-N-[2-(4-pheny l-4,5-dihydro-1,3-oxazol-2-yl)phenyl]amine 8, N,N-diphenyl-N-[2-(4-phenyl-4 ,5-dihydro-1,3-oxazol-2-yl)phenyl]amine 9, and N-[2-(4-isopropyl-4,5-dihydy o-1,3-oxazol-2-yl)phenyl]-N,N-diphenylamine 10 have been recorded and their valence electronic structures analysed using quantum chemical nb initio an d/or PM3 calculations. Also, a discussion of IR, UV spectra and a correlati on of C-13 NMR chemical shifts with total atomic charges are presented.