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Arylsulfonylation of N-isobutylaniline and its derivatives: experimental study and quantum-chemical calculations

✍ Scribed by T. P. Kustova; I. O. Sterlikova; M. V. Klyuev

Book ID: 110415697
Publisher: Springer
Year: 2002
Tongue: English
Weight: 297 KB
Volume: 51
Category: Article
ISSN: 1573-9171
DOI: 10.1023/a:1022158612929

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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