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Endohedrally halogen and interhalogen substituted C-70-AM1 study
Date
2002-12-09
Author
Türker, Burhan Lemi
Metadata
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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