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Paper Information

Journal:   JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)   FEBRUARY 2014 , Volume 11 , Number 1; Page(s) 179 To 186.
 
Paper: 

ASSIGNMENT OF ABSOLUTE CONFIGURATION OF HOLADYSON BY COMPUTED NMR CHEMICAL SHIFTS

 
 
Author(s):  AMINI SAEED K.*
 
* CHEMISTRY AND CHEMICAL ENGINEERING RESEARCH CENTER OF IRAN, TEHRAN, IRAN
 
Abstract: 

The unassigned configurations of holadyson in the C8, C9, C13, C14, and C17 were assigned as S, S, R, S, and S, respectively. In this assignment, the extensive density functional theory calculations followed by chemical shift predictions were employed. Predicted chemical shifts were correlated to experimental ones to find the correct configuration, shown here.

 
Keyword(s): CONFIGURATION, NMR, COMPUTATIONAL, HOLADYSON, AB INITIO
 
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