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

Nessreen A Al-Hashimi; Yasser H A Hussein

doi:10.1016/j.saa.2009.10.012

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

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Jan;75(1):198-202. doi: 10.1016/j.saa.2009.10.012.

Authors

Nessreen A Al-Hashimi¹, Yasser H A Hussein

Affiliation

¹ Department of Chemistry and Earth Sciences, College of Arts and Sciences, Qatar University, Doha, Qatar. nalem@qu.edu.qa

PMID: 19931482
DOI: 10.1016/j.saa.2009.10.012

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.

MeSH terms

Aminopyridines / chemistry*
Computer Simulation
Iodides / chemistry*
Iodine / chemistry*
Models, Chemical
Models, Molecular
Molecular Structure
Vibration

Substances

Aminopyridines
Iodides
Iodine
2,3-diaminopyridine