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A DFT study of the substituent induced shifts of a 5α-OH on ring A 13 C chemical shifts of spirostanic sapogenins

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  • Reynier Suardiaz
  • Javier Pérez
  • Daniel García
  • Carlos S. Pérez

The substituent induced shifts (SIS) of a hydroxyl group at position 5α over the 13 C chemical shifts on the A ring for some sapogenins have been calculated at B3LYP level of theory with the 6-31G** basis set within the DFT methodology with the GIAO approach. The calculated SIS at beta and gamma carbons fairly agrees with the experimental ones. The experimental anomalous deshielding SIS on several gamma carbons is well reproduced by the calculations and could be related to intramolecular hydrogen bonding.

Original languageEnglish
Pages (from-to)87-89
Number of pages3
JournalJournal of Molecular Structure: THEOCHEM
Volume769
Issue number1-3
DOIs
Publication statusPublished - 14 Sep 2006

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