1,4-didecapentaene-substituted cyclacenes - AM1 treatment

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.587, pp.19-23, 2002 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 587
• Publication Date: 2002
• Doi Number: 10.1016/s0166-1280(02)00110-0
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.19-23
• Middle East Technical University Affiliated: No

Abstract

Austin model I type semi-empirical calculations are performed to calculate various energies and to get some molecular orbital properties of the 1,4-didecapentaene-substituted cyclacenes having 3-8 benzenoid rings. The systems considered should be stable, endothermic and possibly have some non-linear properties. (C) 2002 Elsevier Science B.V. All rights reserved.