AM1 treatment of some C60H2 and Be@C60H2 systems

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.588, pp.139-143, 2002 (SCI-Expanded) identifier identifier


Vicinally hydrogenated C-60 and endohedrally beryllium-doped vicinally hydrogenated C-60 structures are considered within the framework of AM1(SCF) type semiempirical calculations. The regioisomers and stereoisomers of the hydrogenated products are compared from thermodynamic point of view. Endohedrally beryllium-atom doping has been found stable for C60H2 systems having hydrogens inside the cage. (C) 2002 Elsevier Science B.V. All rights reserved.