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

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

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dc.contributor.author Al-Hashimi, Nessreen A.
dc.contributor.author Hussein, Yasser H.A.
dc.date.accessioned 2009-12-24T08:20:59Z
dc.date.available 2009-12-24T08:20:59Z
dc.date.issued 2009-12-24T08:20:59Z
dc.identifier.uri http://dx.doi.org/10.1016/j.saa.2009.10.012
dc.identifier.uri http://hdl.handle.net/10576/10443
dc.description.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 en_US
dc.language.iso en en_US
dc.subject 2,3-Diaminopyridine en_US
dc.subject Iodine en_US
dc.subject Charge transfer en_US
dc.subject Polyiodide en_US
dc.subject Computational studies en_US
dc.subject Vibrational frequencies en_US
dc.title Ab initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridine en_US
dc.type Article en_US

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