NMR spectra, GIAO and charge density calculations of five-membered aromatic heterocycles

Magnetic Resonance in Chemistry

Volumn 45, Issue 7, 2007, Pages 532-543

  Katritzky, Alan R ^a,d   Akhmedov, Novruz G ^a   Doskocz, Jacek ^a,b   Mohapatra, Prabhu P ^a   Hall, C Dennis ^a   Güven, Alâattin ^c  

^a UNIVERSITY OF FLORIDA   (United States)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^c ANADOLU UNIVERSITY   (Turkey)

^d NONE   (United States)

Author keywords

Coupling constants; Five membered heterocycles; GIAO; NMR; Pyrrole

Indexed keywords

AROMATIC COMPOUNDS; CARBON; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; GEOMETRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY;

ATOMIC CHARGE; B3LYP/6-311++G; BASIS SETS; COUPLING CONSTANTS; FIVE-MEMBERED HETEROCYCLES; GAUGE-INCLUDING ATOMIC ORBITALS; HETEROCYCLES; NMR SPECTRUM; OPTIMIZED STRUCTURES; PYRROLE;

CHEMICAL SHIFT;

EID: 34250699491     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.1967     Document Type: Article

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