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| Author(s): |
Tárcius Nascimento Ramos
Total Authors: 1
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| Document type: | Master's Dissertation |
| Press: | São Paulo. |
| Institution: | Universidade de São Paulo (USP). Instituto de Física (IF/SBI) |
| Defense date: | 2015-04-07 |
| Examining board members: |
Sylvio Roberto Accioly Canuto;
Antonio Carlos Borin;
Tertius Lima da Fonseca
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| Advisor: | Sylvio Roberto Accioly Canuto |
| Abstract | |
The Curcumin has long been used as a condiment, pigment and in the traditional Asian medicine. Known as turmeric, recently has attracted attention because of the large medical potential. Several studies were made mainly about the supposed benign effects in the treatment of cancer and Alzheimer but not limited to these diseases. Attempt to optimize their medicinal properties there appeared the Dimethoxy Curcumin, a synthetic compound that has a higher cytotoxicity and biological stability than Curcumin. Most of the chemical and biological reactions occur in solutions and the solvent effects are of great importance and complexity. In the present work, we study the effects of the solvents cyclohexane and acetonitrile in the absorption and emission spectra of Dimethoxy Curcumin. We consider the contribution of various isomers and excited states using the Time Dependent Density Functional Theory (TD-DFT) with the Polarizable Continuum Model (PCM) approximation for the solvent. We observe that the emission energy of the singlet states are red shifted while the triplet states are blue shifted. We address this by analyzing the dipole moment variation after the transition. We find good agreement with the experimental values for the absorption, emission, spectral shift and Stokes shift (AU) | |
| FAPESP's process: | 13/01871-5 - Dynamics and Photophysics of Molecular Excited States. A Theoretical Study of Curcumin in Solvents. |
| Grantee: | Tárcius Nascimento Ramos |
| Support Opportunities: | Scholarships in Brazil - Master |