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Substitution Effects in Biphenyl Linked Fullerene Dimer Systems

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Abstract:

On the purpose of bringing out a new kind of fullerene dimers, several properties of biphenyl connected fullerene dimer systems are presented. We report molecular mechanics (MM+) optimizations with semi-empirical MNDO single point energies used to evaluate the effect of four different substitutions on the biphenyl ring, for 6 different species. The steric effects are obvious when the substituent becomes bulky since the smallest differences are seen for the halide systems, while the largest is for tributyl substitution (—C(CH3)3) on the ring. The electron withdrawing groups can lower down the heat of formation by some extent and —OCF3 is expected to be the best group to facilitate the formation of the dimer.

Keywords: BIPHENYL RING; DIMER; FULLERENE; MNDO; THERMOCHEMICAL PROPERTIES

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2008.008

Publication date: April 1, 2008

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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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