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

Magnetic Resonance in Chemistry

Volumn 38, Issue 3, 2000, Pages 149-155

  Kupka, Teobald ^a,b,d   Pasterna, Grazyna ^a   Jaworska, Maria ^a   Karali, Aglaia ^c   Dais, Photis ^c  

^a UNIVERSITY OF SILESIA   (Poland)

^b CENTRE OF POLYMER AND CARBON MATERIALS   (Poland)

^c UNIVERSITY OF CRETE   (Greece)

^d UNIVERSITY OF WATERLOO   (Canada)

Author keywords

2D NMR; Ab initio; Carbazole; DFT; GIAO NMR; MO calculations

Indexed keywords

DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM CHEMISTRY;

2-D NMR; AB INITIO; CARBAZOLE; DFT; ETHYL DERIVATIVES; GIAO NMR; HARTREE-FOCK LEVELS; HIGH-LEVEL AB INITIO CALCULATIONS; MO CALCULATIONS; RESTRICTED HARTREE-FOCK;

CHEMICAL SHIFT;

EID: 0034144847     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1097-458x(200003)38:3<149::aid-mrc609>3.0.co;2-u     Document Type: Article

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