A DFT/GIAO/NBO and experimental study of 13C SCSs in 1-X-bicyclo[1.1.1]pentanes

Magnetic Resonance in Chemistry

Volumn 38, Issue 6, 2000, Pages 395-402

  Della, Ernest W ^a   Lochert, Ian J ^a,c   Peralta, Juan E ^b   Contreras, Rubén H ^d  

^a FLINDERS UNIVERSITY   (Australia)

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^c DEFENCE SCIENCE AND TECHNOLOGY ORGANISATION   (Australia)

^d NONE

Author keywords

13C NMR; Bicyclo 1.1.1 pentanes; NMR; Substituent chemical shifts

Indexed keywords

ATOMS; CHARGE TRANSFER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PARAFFINS; QUANTUM CHEMISTRY;

13C NMR; ATOMIC ORBITAL; BICYCLO[1.1.1]PENTANE; DENSITY-FUNCTIONAL-THEORY; DESHIELDING EFFECTS; NATURAL BOND ORBITAL; NMR SPECTRUM; SHIELDING EFFECT; SUBSTITUENT CHEMICAL SHIFT; THEORETICAL CALCULATIONS;

CHEMICAL SHIFT;

EID: 0034195903     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-458X(200006)38:6<395::AID-MRC656>3.0.CO;2-N     Document Type: Article

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