Abstract
Ab-initio STO-3G* geometry optimizations have been carried out on the first two oligomers of poly (p-phenylene sulfide) (PPS), namely diphenyl sulfide (I) (neutral species, radical cation and dication) and 1, 4-bis(phenylthio)benzene (II) (neutral species and radical cation). Aim of the work is to obtain a first theoretical insight into the geometry relaxation effects occurring in the doping of PPS. The results show that i) geometry changes in the radical cation of I are rather small, being much more pronounced in the dication, and ii) in the radical cation of II a strong geometry modification occurs, the central phenyl ring now lying in the plane of the C-S bonds with a clear quinoid-type structure. These findings are in agreement with our experimental results on the same two oligomers.
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Acknowledgement
We acknowledge support by the Italian Ministry of Public Education (MURST 40% and 60%) and by the National Research Council (CNR). We thank Dr. M. Rui for help with the calculations.
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Musso, G., Piaggio, P., Cuniberti, C. et al. Ab-Initio Calculations on PPS Oligomers. MRS Online Proceedings Library 214, 125–128 (1990). https://doi.org/10.1557/PROC-214-125
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DOI: https://doi.org/10.1557/PROC-214-125