The DOI matches its Crossref record; 21 of the 21 references it cites were found in a registry or an index.
DFT and experimental studies of the structure and vibrational spectra of curcumin
Abstract
The 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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Cited by
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Metadata
- Authors
- Kolev, T. M., Velcheva, E. A., Stamboliyska, B. A., & Spiteller, M.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 2005-01
- Volume
- 102
- Issue
- 6
- Pages
- 1069-1079
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2011163900
- Cited by
- 469
- References
- 21
- FWCI
- 2.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kolev, T. M., Velcheva, E. A., Stamboliyska, B. A., & Spiteller, M. (2005). DFT and experimental studies of the structure and vibrational spectra of curcumin. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.20469
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