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AM1 treatment of some C60H2 and Be@C60H2 systems
Date
2002-07-26
Author
Türker, Burhan Lemi
Metadata
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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.
Subject Keywords
AM1 calculations
,
Be@C60H2
,
Hydrofullerenes
,
Hydrogenation
,
C60H2
URI
https://hdl.handle.net/11511/62391
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(02)00166-5
Collections
Department of Chemistry, Article
Citation Formats
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MLA
BibTeX
B. L. Türker, “AM1 treatment of some C60H2 and Be@C60H2 systems,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, vol. 588, pp. 139–143, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62391.