Endohedrally halogen and interhalogen substituted C-70-AM1 study

Date

2002-12-09

Author

Türker, Burhan Lemi

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C-70 structure having a certain halogen (Cl-2, Br-2, I-2) or interhalogen molecule (BrCl, ICl, IBr) as the endohedral substituent was considered for semiempirical quantum chemical calculations at the level of AMI (RHF). All the endohedrally monosubstituted systems were found to be stable (inversely related to the bulkiness of the substituent) but endothermic (directly related to the size of the substituent). Some electronic and physicochemical properties of these systems were also reported.

Subject Keywords

C-70, Fullerenes, Endohedral substitution, Halogen, Mixed halogen compounds

URI

https://hdl.handle.net/11511/62286

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00553-5

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Endohedrally halogen and interhalogen substituted C-70-AM1 study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 107–111, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62286.