PM3 treatment of some endohedrally Mg doped C60H2 systems

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.619, pp.135-141, 2002 (SCI-Expanded) identifier identifier


Semiempirical quantum chemical calculations at the level of PM3 (RHF) were carried out on the regio and stereoisomers of endohedrally magnesium doped C60H2 system, Mg@C60H2. In these systems, hydrogens occupy vicinal positions at the fusion sites of five and six membered rings or at the fusion points of two hexagons. All the structures were found to be stable but endothermic. In the case of In-56Mg@C60H2 some quasi-hydride interaction occurs between the inwardly oriented hydrogens and the endohedral substituent, Mg. (C) 2002 Elsevier Science B.V. All rights reserved.