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A Non-Planar Iodinated Pyrrole Study

Published online by Cambridge University Press:  04 August 2016

E.A. Valenzuela-Hermosillo  and
J.H. Pacheco-Sánchez
E.A. Valenzuela-Hermosillo
Affiliation:
División de Estudios de Posgrado e Investigación. Instituto Tecnológico de Toluca. Metepec 52149. México.
J.H. Pacheco-Sánchez
Affiliation:
División de Estudios de Posgrado e Investigación. Instituto Tecnológico de Toluca. Metepec 52149. México.
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Abstract

Non-planar iodinated pyrrole structures were found through DFT calculations of geometry optimization, when doping one pyrrole molecule with iodine atoms. This take us to a new mono-iodinated pyrrole structure in which one pyrrole molecule is attacked with one iodine atom in a pyramidal configuration. Then, the pyrrole molecule was attacked with two and until four optimized linear iodine atoms in a pyramidal structure configuration. The corresponding potential energy curves were also constructed in order to know what kind of adsorption (physisorption or chemisorption) is obtained, considering physisorption as lower than ten kcal/mol, and chemisorption greater than twenty kcal/mol according to the literature. Finally, it is known that halogenated pyrrole is a highly conductive material required in several fields.

Keywords

DopantSimulationElectronic structure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1819: Symposium 4D – New Trends in Polymer Chemistry and Characterization , 2016 , imrc2015s4d-p050
Copyright
Copyright © Materials Research Society 2016 

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References

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