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

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Atıf İçin Kopyala

Turker L.

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

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 637
• Basım Tarihi: 2003
• Doi Numarası: 10.1016/s0166-1280(03)00473-1
• Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.109-113
• Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.