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    STUDIA CHEMIA - Issue no. 2 / 2014  
         
  Article:   COMPUTATIONAL AND EXPERIMENTAL STUDY ON 7-EPICANDICANDIOL ISOLATED FROM SIDERITIS NIVEOTOMENTOSA HUBER – MORATHII.

Authors:  . 		 
       
         
  Abstract:   7-epicandicandiol is an ent-kaurane diterpenoid isolated from Sideritis niveotomentosa Huber – Morathii. The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H- and 13C-NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree–Fock and Density Functional Theory methods with the 6-31G(d) basis set, and compared with the experimental data. A detailed interpretations of the infrared and NMR spectra of 7-epicandicandiol are also reported. The results of the calculations were applied to unscaled theoretical wavenumbers of the title compound, which show good agreement with observed spectra. 

Keywords: terpenes, plants, IR spectrum, DFT, ab-initio
 
         
     
         
         
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