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- W2056776017 abstract "Abstract Using the singles configuration interaction (CIS) theoretical approach, we investigated the nature of the geometric conformations and electronic transitions in π-conjugated oligo(cyclopentadiene)s and oligo(fulvene)s, and their cyano derivatives. Geometry optimizations were first carried out with the restricted Hartree–Fock (RHF/3-21G*) method which was followed by calculations of excitation energies using CIS (CIS/3-21G*) method. The trends in excitation energies as a function of chain lengths show that the band gaps in the cyano substituted compounds are lowered by approximately 0.5 eV relative to their parent polymers. The results of CIS/3-21G* oligomer calculations also show that delocalized singlet excited states are accompanied by a geometry relaxation in comparison to their ground state (HF) geometries." @default.
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- W2056776017 date "2004-02-01" @default.
- W2056776017 modified "2023-10-09" @default.
- W2056776017 title "Geometry relaxation in singlet excited states of oligomers containing cyclopentadiene and fulvene and their cyano derivatives" @default.
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- W2056776017 doi "https://doi.org/10.1016/j.polymer.2003.04.004" @default.
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