J4 ›› 2013, Vol. 12 ›› Issue (4): 40-43.

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Density Functional Study of Chiral Structures and Spectral Properties of the Phenolic Compound Planchol E from
Pinecones of Pinus yunnanensis

  

  1. 1.College of Pharmacy and Chemistry, Dali University, Dali,Yunnan 671000, China;
    2. Institute of Pharmaceutical Science, Dali University, Dali, Yunnan 671000, China
  • Received:2013-01-01 Revised:2013-02-20 Online:2013-04-15 Published:2013-04-15

Abstract:

The research on the relationship between stereo-chemical structures and chiral spectra is a fundamental job for the applications of chiral compounds in chiral materials and chiral drugs. The DFT computations of a chiral phenolic compound called as planchol E show that the experimental H1 NRMspectra display the feature of isomer 1 without intramolecular H-bond while the measured IR spectra originate from isomer 2 with intramolecular H-bond. Due to the intramolecular H-bond in isomer 2, there are many differences in both the chiral spectra as ECD and VCD and the achiral spectra as NRMand IR.

Key words: plancholE, densityfunctional theoreticalmethod, electroniccircular dichroism, vibrational circular dichroism, hydrogen bond

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