Ab initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridine
| Author | Al-Hashimi, Nessreen A. |
| Author | Hussein, Yasser H. A. |
| Available date | 2010-01 |
| Publication Date | 2010-01 |
| Publication Name | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Identifier | http://dx.doi.org/10.1016/j.saa.2009.10.012 |
| Citation | Al-Hashimi, N. A., & Hussein, Y. H. A. (2010). Ab initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 75(1), 198–202 |
| ISSN | 1386-1425 |
| Abstract | The charge transfer (CT) interaction between iodine and 2,3-diaminopyridine (DAPY) has been thoroughly investigated via theoretical calculations. A Hartree–Fock, 3-21G level of theory was used to optimize and calculate the Mullican charge distribution scheme as well as the vibrational frequencies of DAPY alone and both its CT complexes with one and two iodine molecules. A very good agreement was found between experiment and theory. New illustrations were concluded with a deep analysis and description for the vibrational frequencies of the formed CT complexes. The two-step CT complex formation mechanism published earlier was supported |
| Language | en |
| Publisher | Elsevier |
| Subject | 2,3-Diaminopyridine Iodine Charge transfer Polyiodide Computational studies Vibrational frequencies |
| Type | Article |
| Pagination | 198-202 |
| Issue Number | 1 |
| Volume Number | 75 |
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