Journal
JOURNAL OF MOLECULAR MODELING
Volume 20, Issue 7, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-014-2316-3
Keywords
Chemical reactivity within DFT (CR-DFT); Computational chemistry; Isonaringin; Molecular modeling; Natural products
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Funding
- Centro de Investigacion en Materiales Avanzados (CIMAV)
- Consejo Nacional de Ciencia y Tecnologia (CONACYT, Mexico)
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The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Isonaringin flavonoid that can be an interesting material for dye-sensitized solar cells (DSSC). The chemical reactivity descriptors have been calculated through chemical reactivity theory within DFT (CR-DFT). The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptor f((2))(r). A comparison between the descriptors calculated through vertical energy values and those arising from the Janak's theorem approximation have been performed in order to check for the validity of the last procedure.
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