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Ab-Initio Calculations on PPS Oligomers

Published online by Cambridge University Press:  22 February 2011

G.F. Musso,
P. Piaggio,
C. Cuniberti,
G. Dellepiane and
A. Borghesi
G.F. Musso
Affiliation:
Istituto di Chimica Industriale, Università di Genova, C.so Europa 30, I–16132 Genova, Italy
P. Piaggio
Affiliation:
Istituto di Chimica Industriale, Università di Genova, C.so Europa 30, I–16132 Genova, Italy
C. Cuniberti
Affiliation:
Istituto di Chimica Industriale, Università di Genova, C.so Europa 30, I–16132 Genova, Italy
G. Dellepiane
Affiliation:
Istituto di Chimica Industriale, Università di Genova, C.so Europa 30, I–16132 Genova, Italy
A. Borghesi
Affiliation:
Dipartimento di Fisica “A.Volta”, Università di Pavia, Via Bassi 6, I–27100 Pavia, Italy
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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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References

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