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GIAO NMR calculations for carbazole and its N ‐methyl and N ‐ethyl derivatives. Comparison of theoretical and experimental 13 C chemical shifts
Author(s) -
Kupka Teobald,
Pasterna Grazyna,
Jaworska Maria,
Karali Aglaia,
Dais Photis
Publication year - 2000
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(200003)38:3<149::aid-mrc609>3.0.co;2-u
Subject(s) - chemistry , chemical shift , ab initio , computational chemistry , carbazole , carbon 13 nmr , atomic orbital , density functional theory , stereochemistry , organic chemistry , quantum mechanics , physics , electron
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 CDCl 3 solutions. A revised assignment of 13 C NMR spectra of simple carbazoles is proposed. Copyright © 2000 John Wiley & Sons, Ltd.