Ab initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridine
| المؤلف | Al-Hashimi, Nessreen A. |
| المؤلف | Hussein, Yasser H. A. |
| تاريخ الإتاحة | 2010-01 |
| تاريخ النشر | 2010-01 |
| اسم المنشور | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| المعرّف | http://dx.doi.org/10.1016/j.saa.2009.10.012 |
| الاقتباس | 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 |
| الرقم المعياري الدولي للكتاب | 1386-1425 |
| الملخص | 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 |
| اللغة | en |
| الناشر | Elsevier |
| الموضوع | 2,3-Diaminopyridine Iodine Charge transfer Polyiodide Computational studies Vibrational frequencies |
| النوع | Article |
| الصفحات | 198-202 |
| رقم العدد | 1 |
| رقم المجلد | 75 |
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