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B3LYP study of electrical properties of the series of compound with formula Ph-(C2+nN4-nHn)-Ph as candidates to electron conducting materials
*
,
Gregorio García
,
Andrés Garzón
,
José Manuel Granadino-Roldán
,
Mónica Moral
Published:
01 November 2009
by MDPI
in The 13th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
Abstract: The present communication-reports a study on the variation of some structural and electronic properties related with electron conduction for the series of compounds represented by the formula Ph-(C2+nN4-nHn)-Ph, n=0-4. Properties such as planarity, aromaticity, band gap, and adiabatic electron affinity were analyzed from a theoretical perspective as a function of the number of nitrogen atoms in the molecular structure.
