GIAO NMR calculations for carbazole and
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Teobald Kupka; Grazyna Pasterna; Maria Jaworska; Aglaia Karali; Photis Dais
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Article
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2000
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John Wiley and Sons
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English
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๐ 1 views
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\* a