Complexes of Nile Red and - or -cyclodextrin: A semiempirical-density functional theory-molecular dynamics route
The association of Nile Red (NR) with -, and -cyclodextrins (CDs) was analyzed by semiempirical parametric method 3 (PM3), density functional theory-Becke, three-parameter, Lee-Yang-Parr hybrid functional (DFT-B3LYP/6-31G), and molecular dynamics (MD) and Langevin dynamics (LD) calculations,...
Guardado en:
| Autores principales: | , , |
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| Formato: | Artículo |
| Lenguaje: | Inglés |
| Publicado: |
Universidad de Belgrano - Facultad de Ciencias Exactas y Naturales - Proyectos de Investigación
2014
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| Materias: | |
| Acceso en línea: | http://repositorio.ub.edu.ar/handle/123456789/2774 |
| Aporte de: |
| Sumario: | The association of Nile Red (NR) with -, and -cyclodextrins (CDs) was analyzed by semiempirical
parametric method 3 (PM3), density functional theory-Becke, three-parameter, Lee-Yang-Parr hybrid
functional (DFT-B3LYP/6-31G), and molecular dynamics (MD) and Langevin dynamics (LD) calculations,
including annealing and molecular mechanics (MM) geometry optimization. Our results suggest that
inclusion complexes of NR and both CD are possible but occlusion complexes are more favourable.
Differences in the intermolecular H-bonding yielded by the DFT-level of treatment could explain the
distinct behaviour regarding deactivation to the ground state of NR in presence of -, and -CD in
fluorescence experiments. DFT optimization of NR in gaseous state rendered lower twisting angles and
larger pyramidalization of the amino group than reported elsewhere. |
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