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DOI: 10.1039/A906031F (Paper) Reference Section for: J. Chem. Soc., Perkin Trans. 2, 1999, 2455-2459

On the electronic structure of some mono- and bisoxazolines

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Branka Kovač, Leo Klasinc, Zlata Raza and Vitomir Šunjić

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.

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