An ab initio treatment on some isomeric structures of a small pseudocyclacene

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.637, pp.109-113, 2003 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 637
• Publication Date: 2003
• Doi Number: 10.1016/s0166-1280(03)00473-1
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.109-113
• Middle East Technical University Affiliated: No

Abstract

At the level of 6-31G (RHF) type ab initio calculations, some structures isomeric with the pseudocyclacene are considered. Some structures have the same or almost the same energy values. This situation causes the pseudocyclacene structure to be vague at the level of calculations. (C) 2003 Elsevier B.V. All rights reserved.