Structural Properties of Curcumin Molecule Using Density Functional Theory | |
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( Volume 2 Issue 9,September 2016 ) OPEN ACCESS | |
Author(s): | |
Hayder M. Abduljalil, Hussein A. Madlool | |
Abstract: | |
The structural properties of curcumin (1,7-bis(4-hydroxy-3 methoxyphenyl)-1,6-heptadiene-3,5-dione) was studied with the density functional theory DFT correlation functional B3LYP method using various basis sets. The geometrical parameters which are studied in this research include the bond lengths and the bond angles, for the curcumin molecule in both ketone and enol form. These parameters calculated with the different basis sets. These basis sets are given similar results approximately so as a small molecule, except the experimental basis set (STO-3G). The results showed that the double bonds are shorter than the single bonds; this is due to increase in negative charge density. As well, the presence an oxygen atom, which has two bonds and two lone pairs, leads to reduce size of the bond angles. Also from the results it can be found the structure approximately planer for the enol form, but it is non-planer for the ketone form. |
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