17O NMR investigation of rigid polycyclic systems: experimental and calculated chemical shifts

✍ Scribed by Valentim E Uberti Costa; Aline Grunewald Nichele; José Walkimar de M Carneiro

• Book ID: 103836701
• Publisher: Elsevier Science
• Year: 2004
• Tongue: English
• Weight: 220 KB
• Volume: 702
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2004.06.011

✦ Synopsis

In this work we describe a systematic and comparative study of the 17 O NMR and related parameters of 17 polycyclic compounds: bicyclic, tricyclic, tetracyclic (endo -endo and endo-exo fusion), pentacyclic compounds (ketone; endo and exo-alcohols), hexacyclic alcohol. Concentration, temperature and solvent effects on the 17 O NMR chemical shifts and the relaxation rate are also described. We compare all experimental 17 O NMR chemical shifts with chemical shifts calculated from gauge-independent atomic orbitals within density functional theory (GIAO-DFT). Correlations between calculated and experimental 17 O NMR chemical shifts for respective functional groups were carried out and linear equations for chemical shift predictions were generated.