On UV–Vis spectra and structure of the anticancer drug camptothecin in solutions
| Autor: | Stanislava Šoralová, Dana Dvoranová, Miroslava Bobeničová, Martin Breza |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Aqueous solution
Chemistry General Physics and Astronomy Polarizable continuum model chemistry.chemical_compound Ultraviolet visible spectroscopy Computational chemistry medicine Physical chemistry Molecule Physical and Theoretical Chemistry Solvent effects Spectroscopy Acetonitrile Camptothecin medicine.drug |
| Zdroj: | Chemical Physics Letters. 580:141-144 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2013.07.001 |
| Popis: | UV–Vis spectra of camptothecin (CPT) in toluene, acetone, ethanol, acetonitrile, dimethylsulfoxide and aqueous solutions are investigated by UV–Vis spectroscopy and DFT calculations. The structures of CPT and its π-dimer have been optimized using B3LYP and B97D functionals with cc-pVDZ basis sets. Solvent effects were estimated using the Integral Equation Formalism Polarizable Continuum Model. Electron transitions in the studied systems were evaluated by TD-DFT treatment. Whereas the strong peak at the highest wavelength corresponds to the CPT monomer, the existence of the blue shifted one may be explained by its π-dimers formation instead of CPT hydrogen bonding with water molecules. |
| Databáze: | OpenAIRE |
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