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- W2037130172 abstract "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++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 13C NMR spectra of simple carbazoles is proposed. Copyright © 2000 John Wiley & Sons, Ltd." @default.
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- W2037130172 date "2000-03-01" @default.
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- W2037130172 title "GIAO NMR calculations for carbazole and itsN-methyl andN-ethyl derivatives. Comparison of theoretical and experimental13C chemical shifts" @default.
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- W2037130172 doi "https://doi.org/10.1002/(sici)1097-458x(200003)38:3<149::aid-mrc609>3.0.co;2-u" @default.
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