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Author Al-Hashimi, Nessreen A.en_US
Author Hussein, Yasser H.A.en_US
Available date 2009-12-24T08:20:59Zen_US
Publication Date 2009-12-24T08:20:59Zen_US
Publication Name Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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), 198–202en_US
URI http://dx.doi.org/10.1016/j.saa.2009.10.012en_US
URI http://hdl.handle.net/10576/10443en_US
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 supporteden_US
Language enen_US
Publisher Elsevier, B. V.en_US
Subject 2,3-Diaminopyridineen_US
Subject Iodineen_US
Subject Charge transferen_US
Subject Polyiodideen_US
Subject Computational studiesen_US
Subject Vibrational frequenciesen_US
Title Ab initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridineen_US
Type Articleen_US


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