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GIAO NMR calculations for carbazole and its N-methyl and N-ethyl derivatives. Comparison of theoretical and experimental 13C chemical shifts

✍ Scribed by Teobald Kupka; Grazyna Pasterna; Maria Jaworska; Aglaia Karali; Photis Dais

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
133 KB
Volume
38
Category
Article
ISSN
0749-1581

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✦ Synopsis

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 GIAO) RHF NMR calculations on ab initio RHF optimized geometries were performed. The 6-31G* and 6-311 CC 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 CDCl 3 solutions. A revised assignment of 13 C NMR spectra of simple carbazoles is proposed.

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