Some physicochemical and electronic properties of C60H2 and Be@C60H2 systems - a theoretical study

Date

2002-09-27

Author

Türker, Burhan Lemi

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Regio and stereoisomers of vicinal C60H2 and Be (C60H2)-C-@ systems are considered within the framework of AM I (SCF) type semiempirical calculations. Some of their physicochemical and electronic properties are reported. In-isomers of (BeC60H2)-C-@ structure after the geometry optimization yields quasi (BeC60H2)-C-@ structure.

Subject Keywords

Hydrofullerenes, Hydrogenation, C60H2, Be@C60H2, BeH2@C-60

URI

https://hdl.handle.net/11511/62340

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00309-3

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Some physicochemical and electronic properties of C60H2 and Be@C60H2 systems - a theoretical study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 175–178, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62340.