Endohedrally halogen and interhalogen substituted C-70-AM1 study

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.619, pp.107-111, 2002 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 619
• Publication Date: 2002
• Doi Number: 10.1016/s0166-1280(02)00553-5
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.107-111
• Middle East Technical University Affiliated: No

Abstract

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. (C) 2002 Elsevier Science B.V. All rights reserved.