AM1 treatment of some poly(p-phenylene) oligomers having p-cyclophane units

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.588, pp.121-126, 2002 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 588
• Publication Date: 2002
• Doi Number: 10.1016/s0166-1280(02)00149-5
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.121-126
• Middle East Technical University Affiliated: No

Abstract

AM1 type semiempirical quantum chemical calculations were carried out on model poly(p-phenylene), PPP, structures having nine phenylene units and an additional p-cyclophane moiety. The calculations were also extended to their monovalent radical cations. The position-dependent effect of cyclophane system (through bond and/or space) was investigated for each set of systems. (C) 2002 Elsevier Science B.V. All rights reserved.