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AuthorAl-Hashimi, Nessreen A.
AuthorHussein, Yasser H. A.
Available date2010-01
Publication Date2010-01
Publication NameSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Identifierhttp://dx.doi.org/10.1016/j.saa.2009.10.012
CitationAl-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
ISSN1386-1425
URIhttp://hdl.handle.net/10576/10443
AbstractThe 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
Languageen
PublisherElsevier, B. V.
Subject2,3-Diaminopyridine
SubjectIodine
SubjectCharge transfer
SubjectPolyiodide
SubjectComputational studies
SubjectVibrational frequencies
TitleAb initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridine
TypeArticle
Pagination198-202
Issue Number1
Volume Number75


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