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

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


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