Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7755204 | Journal of Inorganic Biochemistry | 2014 | 13 Pages |
Abstract
Molecular modeling at DFT and ab initio levels has been performed to study the coordination properties of a series of coumarins to lanthanide- and transition metal ions. Global and local molecular descriptors such as structural parameters, energetics, stability, molecular electrostatic potential and electron density distribution have been derived and discussed.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Inorganic Chemistry
Authors
I. Georgieva, Tz. Mihaylov, N. Trendafilova,