AM1 treatment of some C60H2 and Be@C60H2 systems

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Turker L.

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

• Publication Type: Article / Article
• Volume: 588
• Publication Date: 2002
• Doi Number: 10.1016/s0166-1280(02)00166-5
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.139-143
• Middle East Technical University Affiliated: No

Abstract

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.