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Jesús Muñiz, Enrique Sansores, Alfredo Olea and Edgar Valenzuela The role of aromaticity on the building of nanohybrid materials functionalized with metalated (Au(III), Ag(III), Cu(III)) extended porphyrins and single-walled carbon nanohorns: A theoretical study International Journal of Quantum Chemistry 113

Version of Record online: 13 APR 2012 | DOI: 10.1002/qua.24121

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Density functional theory calculations offer a unique insight into the aromatic and antiaromatic behavior of metalated hexaphyrins. The electron transfer properties of this system suggest that metalated hexaphyrins can be used in combination with single-walled carbon nanohorns to create a novel nanohybrid material, with potential application as a building block for an organic photovoltaic cell.

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