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Interaction of Porphine and its Metal Complexes with C60 Fullerene: A DFT B3LYP/LANL2MB Study

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We performed DFT calculations (at the B3LYP/LANL2MB theoretical level, implemented in Gaussian 03W) for the interaction of free porphine ligand and a number of its metal complexes with C60 molecule, in order to analyze how the nature of central metal ion influences the geometry and electronic characteristics. The results were compared to our BLYP/DN (DMol3 implementation) results reported earlier. The Gaussian calculations turned to be not only less efficient in terms of time, but also failed to optimize the geometry of Mn(II)-containing systems. The interaction strength remains to be a function of the central atom, however the interaction of H2P with C60 is not weaker as compared to the metal complexes. Similarly to the BLYP/DN results, in most porphine—C60 complexes, two closest contacts of metal are those with carbon atoms of (6, 6) bond. There are three exceptions in the present case, versus only one (VOP · C60) in the previous study: the closest M-C contacts involve (5, 6) bond in H2P · C60 and VOP · C60, and in PdP · C60, Pd ion coordinates to the six-membered ring. The interaction with C60 influences the porphine geometry, and its change depends on the central atom. The most striking feature (apparently an artifact) was found for H2P · C60, where H2P molecule stretches along the axis connecting two opposite meso-C atoms and shrinks in the perpendicular direction. The central metal ions interact stronger with C60 than the atoms belonging to the porphine ligand do. As a result, in all complexes except for VOP · C60 and MnClP · C60, the metal is located between the macrocyclic plane and C60. The changes in electrostatic potential and spin density distribution, HOMO and LUMO shape are discussed as well.
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Document Type: Research Article

Publication date: 01 September 2005

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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