Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394193 | Computational and Theoretical Chemistry | 2013 | 7 Pages |
Abstract
Density functional theory (DFT) approach with B3LYP/6-31G(d,p) level of theory have been used to obtain theoretical description about antioxidant behavior of Crocin. For the first time we indicated the chemically active sites by Fukui functions of the Crocin molecule. Calculated components of polarizability tensor illustrate that sugar moiety in Crocin molecule has a vital role in its chemical reactivity.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Keivan Akhtari, Keyumars Hassanzadeh, Bahareh Fakhraei, Nahid Fakhraei, Halaleh Hassanzadeh, Seyed Amir Zarei,