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Substitution Effects on the Molecular Structures and the Longitudinal Molecular Polarizabilities of All-trans Polyacetylene Oligomers of Increasing Size by Weihua Zhu; Guo-Shi Wu; Yuansheng Jiang is a Physics and Astronomy article available to read on EtoBox.

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## Abstract AM1 calculations have been performed on all‐trans polyacetylene (PA) oligomers with an increasing number of unit cells to study the effect of donor or acceptor groups capped at opposite ends of PA chains, substituents included in the monomers, substituents' number and position in the monomers, on the molecular structures, and the static longitudinal polarizabilities (α~L~) and second‐order hyperpolarizabilities (γ~L~). Substitution of CH~3~, Cl, or F group at opposite ends of an oligomer results in an increase of α~L~ and γ~L~, but the substitution effects on Δα~L~(__N__) and Δγ~L~(__N__) are very small. The asymptotic limit values are unaffected by the substitution. F substituent included in the monomer of an oligomer enhances the Δα~L~(__N__) and Δγ~L~(__N__) values, especially at large __N__, but including monomers with CH~3~ or Cl substituents substantially reduces the Δα~L~(__N__) and Δγ~L~(__N__) values. We alter the number of F substituents included in the monomers of oligomers and find that including two F substituents in the monomer leads to the larger enhancement of Δγ~L~(__N__). The effect of F substituents' position in the monomers of oligomers on Δα~L~ and

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Author

Weihua Zhu; Guo-Shi Wu; Yuansheng Jiang

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2001

Language

EN

Field

Physics and Astronomy (Physical Sciences)