Events The 13th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session g. Computational Chemistry of the event The 13th International Electronic Conference on Synthetic Organic Chemistry

Published date

01 Nov, 2009

Citation

Manuel Fernández-Gómez, Gregorio García, Andrés Garzón, José Manuel Granadino-Roldán, Mónica Moral, B3LYP study of electrical properties of the series of compound with formula Ph-(C2+nN4-nHn)-Ph as candidates to electron conducting materials, in Proceedings of The 13th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2009, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-13-00244

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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

Manuel Fernández-Gómez ¹

Gregorio García ¹

Andrés Garzón ¹

José Manuel Granadino-Roldán ¹

Mónica Moral ¹

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.

Keywords

A Mechanistic Study of Hydroxide Anion Addition to Cyclobutane-1,2-dione by Density Functional Theory Calculations

Comparative study of theoretical partial charges of Zn and Mn-Schiff base complexes