On the electronic structure of some mono- and bisoxazolines

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-dihydro-1,3-oxazole 2, 4-(tert-butyl)-2-{1-[4-(tert-butyl)-4,5-dihydro-1,3-oxazol-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-oxazole 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-phenyl-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-dihydro-1,3-oxazol-2-yl)phenyl]-N,N-diphenylamine 10 have been recorded and their valence electronic structures analysed using quantum chemical ab initio and/or PM3 calculations. Also, a discussion of IR, UV spectra and a correlation of ¹³C NMR chemical shifts with total atomic charges are presented.