Abstract
The electronic and geometric changes in polyenes induced by doping with sodium have been studied using X-ray and Ultraviolet Photoelectron Spectroscopy, and quantum chemical calculations. The molecular geometry changes induced by doping have been studied using the semiempirical Austin Model 1 method, the results of which has served as input parameters for Valence Effective Hamiltonian band structure calculations, which are compared with the experimental density-of-states data. The molecules studied are members of a series of diphenylpolyenes with 4, 5, 6 or 7 C=C double bonds in the polyene part of the molecule, i.e., the series DPx, with x = 4, 5, 6, or 7. Since the frontier orbitals of the diphenylpolyenes are localized mostly on the polyene chain portion of the molecule, there is a high degree of separation in energy of the phenyl and polyene parts of the π-system. Hence, many chemical and electronic properties of diphenylpolyenes are similar to those of (at least short chain) trans-polyacetylene. The present doping results indicate the charge is stored in short polyenes in the form of two confined solitons per molecule.
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Lögdlund, M. et al. (1994). Experimental and Theoretical Studies of the Interaction of Metals with Polymer Surfaces: A Case Study of the Use of a Model Molecular System to Study the Nature of Charge Storage in Short Polyenes. In: Prasad, P.N. (eds) Frontiers of Polymers and Advanced Materials. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-2447-2_35
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DOI: https://doi.org/10.1007/978-1-4615-2447-2_35
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