Structural and electronic properties of rubreneperoxides

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Atıf İçin Kopyala

Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.578, ss.99-101, 2002 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 578
• Basım Tarihi: 2002
• Doi Numarası: 10.1016/s0166-1280(01)00701-1
• Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.99-101
• Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

The structural and electronic properties of rubrene and three rubreneperoxide isomers have been investigated by performing molecular mechanics and semi-empirical AMI molecular-orbital self-consistent field calculations. It has been found that isolated rubrene and rubreneperoxide isomers have non-planar structure, and are stable but endothermic. (C) 2002 Elsevier Science B.V. All rights reserved.