Computational Study of Supramolecular Bis-porphyrin “Molecular Tweezers” |
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| Authors: | Davor Margetić Ronald N. Warrener Doug N. Butler David Officer |
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| Affiliation: | (1) Laboratory for Physical Organic Chemistry, Department of Organic Chemistry and Biochemistry, Ruder Bošković Institute, Bijenička cesta 54, 10000 Zagreb, Croatia;(2) Intelligent Polymer Research Institute, The University of Wollongong, Northfields Avenue, Wollongong, NSW, 2522, Australia;(3) Nanomaterials Research Centre, Massey University, Private Bag 11–222 Palmerston North, New Zealand |
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| Abstract: | A computational study of a series of space separated bis-porphyrin “molecular tweezers” using semiempirical (AM1) and DFT (B3LYP and PBE1PBE) methods has been carried out. It was found that polynorbornane bis-porphyrin systems are significantly less rigid than previously thought. The variation of the metal–metal separation distance between the two porphyrin centers does not cause a significant energy change thus enabling these molecules to easily adjust to the optimal coordination distance required for complexation by various bidentate 4-pyridyl ligands inside the cavity of these “tweezers”. Article 54, ECCC-10, April 1-30 2005, http://www.eccc.monmouth.edu |
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| Keywords: | DFT calculations AM1 calculations Porphyrins Complexation Supramolecular |
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