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Ab initio study of the aromaticity of hydrogenated fullerenes
Van Lier G.1, De Proft F.1, Geerlings P.1
1Vrije Universiteit Brussel, Department of General Chemistry, Brussel, Belgium
Email: pgeerlin@vub.ac.be
Выставление онлайн: 17 февраля 2002 г.
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An analysis of the global and local aromaticity was made for a series of hydrogenated fullerenes of the type C60H2n (n=1-6) at ab initio HF(Hartree-Fock)/3-21G level of theory, the isomers considered being obtained with an octahedral addition pattern. The relation between this addition pattern and the magnetic properties was established, showing low aromatic regions to be preferred for addition. These results show that local aromaticity, as shown by nucleus-independent chemical shift, can be used to predict addition sites in these systems.
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