1H and 13C NMR chemical shift assignments of spiro-cycloalkylidenehomo- and methanofullerenes by the DFT-GIAO method

Magnetic Resonance in Chemistry

Volumn 49, Issue 6, 2011, Pages 378-384

  Khalilov, L M ^a   Tulyabaev, A R ^a   Yanybin, V M ^a   Tuktarov, A R ^a  

^a INSTITUTE OF PETROCHEMISTRY AND CATALYSIS   (Russian Federation)

Author keywords

DFT GIAO calculation method; homo 60 fullerenes; methano 60 fullerenes; NMR spectroscopy; PBE 3 approach; point group symmetry

Indexed keywords

CHEMICAL SHIFT; FULLERENES; GROUP THEORY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY; SPECTRUM ANALYSIS;

DENSITY FUNCTIONAL THEORY-GIAO CALCULATION METHOD; DENSITY-FUNCTIONAL-THEORY; HOMO[60]FULLERENE; METHANO[60]FULLERENE; NMR-SPECTROSCOPY; PERDEW BURKE ERNZERHOF/3∫ APPROACH; PERDEW-BURKE-ERNZERHOF; POINT GROUP SYMMETRY; [60] FULLERENE;

DENSITY FUNCTIONAL THEORY;

CARBON; CYCLOALKANE DERIVATIVE; FULLERENE DERIVATIVE; PROTON; SPIRO COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; STANDARD;

CARBON ISOTOPES; CYCLOPARAFFINS; FULLERENES; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; PROTONS; QUANTUM THEORY; REFERENCE STANDARDS; SPIRO COMPOUNDS;

EID: 79955892149     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2756     Document Type: Article

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