GIAO DFT 13C/15N chemical shifts in regioisomeric structure determination of fused pyrazoles

Magnetic Resonance in Chemistry

Volumn 48, Issue 8, 2010, Pages 607-613

  Chimichi, Stefano ^a   Boccalini, Marco ^a   Matteucci, Alessandra ^a   Kharlamov, Sergey V ^b   Latypov, Shamil K ^b   Sinyashin, Oleg G ^b  

^a UNIVERSITY OF FLORENCE   (Italy)

^b RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

Author keywords

13C NMR; 15NNMR; DFT GIAO calculations; NMR; Pyrazoloquinolinones; Regioisomeric nitrogen heterocycles; Structure elucidation

Indexed keywords

DENSITY FUNCTIONAL THEORY; NITROGEN; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY;

13C NMR; 15NNMR; DFT GIAO CALCULATIONS; GIAO DFT; NITROGEN HETEROCYCLES; PYRAZOLES; PYRAZOLOQUINOLINONE; REGIOISOMERIC NITROGEN HETEROCYCLE; STRUCTURE DETERMINATION; STRUCTURE ELUCIDATION;

CHEMICAL SHIFT;

CARBON; NITROGEN; PYRAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STANDARD; STEREOISOMERISM;

CARBON ISOTOPES; COMPUTER SIMULATION; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; NITROGEN ISOTOPES; PYRAZOLES; REFERENCE STANDARDS; STEREOISOMERISM;

EID: 77954902009     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2633     Document Type: Article

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