Substitution Effects in Biphenyl Linked Fullerene Dimer Systems
Author: Jalbout, A. F.
Source: Journal of Computational and Theoretical Nanoscience, Volume 5, Number 4, April 2008 , pp. 505-511(7)
Publisher: American Scientific Publishers
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.
Document Type: Research Article
Publication date: April 1, 2008
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