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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
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1  Departamento de Química Física y Analítica. Facultad de CC. Experimentales, Universidad de Jaén. Paraje las Lagunillas, s/n. 23071, Jaén, Spain

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.