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Electronic structures of polydiacetylene backbones

✍ Scribed by M. Kertesz; J. Koller; A. Ažman

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
146 KB
Volume
56
Category
Article
ISSN
0009-2614

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✦ Synopsis

Energies per unit cell for various polydiacetylene backbone sequences are determined. The unrestricted Hartree-Fock ap-proa& is used to obtam the lowest energy transitions. Recently a great deal of interest has been centered on polydiacetylene @'DA) crystals since they are the only conjugated organic polymers obtainable as macroscopic crystals. The conjugated backbone of PDA is a model quasi-one-dimensional electronic system. The two extreme bonding sequences can be represented by an acetylene structure (RC-CX-CR), or a butatriene structure (RC=C=C=CR), _ PDA crystals containing both structures have been reported. Experiments [ 1,2]

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