Journal
JOURNAL OF CHEMISTRY
Volume 2013, Issue -, Pages -Publisher
HINDAWI LTD
DOI: 10.1155/2013/850297
Keywords
-
Categories
Funding
- CIMAV
- SC
- Consejo Nacional de Ciencia y Tecnologia (CONACYT, Mexico)
Ask authors/readers for more resources
The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of theNaringin molecule. The chemical reactivity descriptors have been calculated through Conceptual 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 Koopmans' theorem approximation has been performed in order to check for the validity of the last procedure.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available