On ligand binding energies in porphyrinic systems

  1. Get@NRC: On ligand binding energies in porphyrinic systems (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1524/zpch.2012.0238
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Journal titleZeitschrift fur Physikalische Chemie
Pages3547; # of pages: 13
AbstractEnergy decomposition analysis is a powerful tool to study the bond properties of molecules. Here, we used a recent implementation by P. Su and H. Li (J. Chem. Phys. 131 (2009) 014102) to test the method for investigations of ligand binding to medium sized molecules (30-40 atoms). We studied the properties of the bond between porphyrins or phthalocyanines with central metals without (Mg) or with a closed d shell (Zn and Cd) to ligands binding via various row II and III atoms (nitrogen, oxygen, phosphorus and sulphur) using various methods and basis sets. Several interesting results could be deduced: In the porphyrins, ligands binding via a nitrogen atom were preferred to those binding via oxygen and sixfold coordination was readily available for magnesium as central metal atom as opposed to zinc and cadmium derivatives which also showed a weaker bond strength. In phthalocyanines, a tendency to form fivefold coordination was also seen for magnesium compounds and bonds to nitrogen and oxygen had the same strength. Ligation to row III elements created only weak bonds that were prone to fluctuations. © by Oldenbourg Wissenschaftsverlag, München.
Publication date
AffiliationNational Research Council Canada (NRC-CNRC)
Peer reviewedYes
NPARC number21270649
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Record identifier2754b727-2922-41dc-906f-c4b26649f04d
Record created2014-02-17
Record modified2016-05-09
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