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Experimental measurements and second‐order polarization propagator approach (SOPPA) calculations of 77Se1H spin–spin coupling constants together with theoretical energy‐based conformational analysis in the series of 2‐substituted selenophenes have been carried out. A new basis set optimized for the calculation of 77Se1H spin–spin coupling constants has been introduced by extending the aug‐cc‐pVTZ‐J...
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