Current-Density Calculations on Zn-Porphyrin40 Nanorings
Atif Mahmood,
Maria Dimitrova,
Dage Sundholm
Abstract:Two porphyrinoid nanorings have been studied computationally. They were built by linking 40 Zn-porphyrin units with butadiyne bridges. The molecular structures belonging to the D 40h point group were fully optimized with the Turbomole program at the density functional theory (DFT) level using the B3LYP functional and the def2-SVP basis sets. The aromatic character was studied at the DFT level by calculating the magnetically induced current-density (MICD) susceptibility using the GIMIC program. The neutral mole… Show more
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