Eur. J. Chem. volume 6, issue 3, P279-286 2015 DOI: 10.5155/eurjchem.6.3.279-286.1255 View full text
|
|
Share
Bahjat Ali Saeed

Abstract: The electronic properties of α-chlorocurcumin and α-methylcurcumin was theoretically investigated at the B3LYP/6-311++G(d,p) level of theory. The thermodynamics quantities were estimated by calculating the frequencies of the molecules. Three main isomers were predicted after full geometry optimization of various suggested isomers within the tautomeric mixture of each molecule; the cis-enol, trans-enol and the trans-diketo isomers. Their stability was in the sequence: cis-enol > trans-diketo > trans-enol. The s…

expand abstract