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Reliable charge assessment on encapsulated fragment for endohedral systems
A J Stasyuk1, M Solà2, A A Voityuk3,4
1Institut de Química Computacional and Departament de Química, Universitat de Girona, C/ Maria Aurèlia Capmany 69, 17003, Girona, Catalonia, Spain. antony.stasuk@gmail.com.
Abstract:
A simple scheme to determine charge distribution in endohedral complexes is suggested. It is based on comparison of inner-shell atomic orbital energies of the encapsulated species to the corresponding energies in reference systems with unambiguously defined charges on X. This robust approach is applied to endohedral borospherenes X@B39, for which the conventional schemes provide in some cases quite different results. Efficiency of proposed scheme also has been proven for typical fullerene based Sc3N@C80 endohedral complex.
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