Structural and electronic properties of rubreneperoxides

Date

2002-02-14

Author

Erkoç, Şakir

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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.

Subject Keywords

Rubrene, Rubreneperoxide, Molecular-mechanics, Semi-empirical AM1 method

URI

https://hdl.handle.net/11511/57317

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(01)00701-1

Collections

Department of Physics, Article

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Citation Formats

Ş. Erkoç, “Structural and electronic properties of rubreneperoxides,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 99–101, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57317.