| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5416907 | Journal of Molecular Structure: THEOCHEM | 2010 | 7 Pages |
Abstract
A bonding analysis of these species shows the weakness of M-O (solvent) bonds compared to M-O (DHA) ones. The calculated vibrational data have been found in good agreement with experimental results. TD-DFT calculations rationalize the long-range electronic communication as a main characteristic of the DHA transition-metal species and as a key to improve MLCT and LMCT charge transfers.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Fairouz Zouchoune, Saber-Mustapha Zendaoui, Naïma Bouchakri, Amel Djedouani, Bachir Zouchoune,