Abstract
13 C NMR measurements ωere performed on polyisothianaphtene (PITN) and on a series of model isothianaphthene molecules representing either aromatic or quinoid segments of the polymer chain. The chemical shifts of the four carbon of PITN were determined. These values are compared to the data obtained on the model molecules and discussed in terms of the ground state structure (aromatic or quinoid) of the polymer. Quantum-chemical calculations using the Austin model 1 semiempirical Hamiltonian are performed on ITN oligomers of various lengths. The relative stabilities of the aromatic and quinoid valence bond isomers are estimated in relation to the corresponding values for polythiophene
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