DFT and experimental studies of the structure and vibrational spectra of curcumin

International Journal of Quantum Chemistry - Tập 102 Số 6 - Trang 1069-1079 - 2005
T. Kolev1, Evelina Velcheva1, Bistra A. Stamboliyska1, Michael Spiteller2
1Institute of Organic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria
2Institute of Environmental Research, University of Dortmund, 44221 Dortmund, Germany

Tóm tắt

AbstractThe potential energy surface of curcumin [1,7‐bis(4‐hydroxy‐3‐methoxyphenyl)‐1,6‐heptadiene‐3,5‐dione] was explored with the DFT correlation functional B3LYP method using 6‐311G* basis. The single‐point calculations were performed at levels up to B3LYP/6‐311++G**//B3LYP/6‐311G*. All isomers were located and relative energies determined. According to the calculation the planar enol form is more stable than the nonplanar diketo form. The results of the optimized molecular structure are presented and compared with the experimental X‐ray diffraction. In addition, harmonic vibrational frequencies of the molecule were evaluated theoretically using B3LYP density functional methods. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. Our vibrational data show that in both the solid state and in all studied solutions curcumin exists in the enol form. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

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Curcumin web site at URLhttp://www.curcuminoids.com.

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International Journal of Quantum Chemistry

Tập 102 Số 6

1069-1079

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