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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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.
|Number of pages||3|
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 14 Sep 2006|