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Ab initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridine

المؤلفAl-Hashimi, Nessreen A.
المؤلفHussein, Yasser H. A.
تاريخ الإتاحة2010-01
تاريخ النشر2010-01
اسم المنشورSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
المعرّفhttp://dx.doi.org/10.1016/j.saa.2009.10.012
الاقتباسAl-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 للكتاب1386-1425
معرّف المصادر الموحدhttp://hdl.handle.net/10576/10443
الملخصThe 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
اللغةen
الناشرElsevier
الموضوع2,3-Diaminopyridine
Iodine
Charge transfer
Polyiodide
Computational studies
Vibrational frequencies
العنوانAb initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridine
النوعArticle
الصفحات198-202
رقم العدد1
رقم المجلد75


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