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7559087 
Journal Article 
GIAO NMR calculations for carbazole and its N-methyl and N-ethyl derivatives. Comparison of theoretical and experimental C-13 chemical shifts 
Kupka, T; Pasterna, G; Jaworska, M; Karali, A; Dais, P; , 
2000 
1 
Magnetic Resonance in Chemistry
ISSN: 0749-1581 
WILEY-BLACKWELL 
HOBOKEN 
149-155 
WOS:000085669000001 
High-level ab initio calculations were performed at the restricted Hartree-Fock (RHF) level of theory on carbazole and its N-methyl and N-ethyl derivatives. Single-point gauge-invariant atomic orbitals (SP CIAO) RHF NMR calculations on ab initio RHF optimized geometries were performed. The 6-31G* and 6-311(++)G** basis sets were used and some calculations were performed within a density functional theory using a recent B3PW91 hybrid functional. The theoretically predicted multinuclear magnetic resonance chemical shifts of carbazole and its N-methyl and N-ethyl derivatives in the gas phase are compared with experimental NMR data in CDCl3 solutions. A revised assignment of C-13 NMR spectra of simple carbazoles is proposed. Copyright (C) 2000 John Wiley & Sons, Ltd.