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Paper | Regular issue | Vol 24, No. 10, 1986, pp.2827-2830
Published online, 1st January, 1970
DOI: 10.3987/R-1986-10-2827
Dual Substituent Parameter Treatment of 13C Substituent Chemical Shifts in 5-Substitued 2-Thenylidenemalononitriles and Molecular Orbital Theoretical Analysis at the CNDO/2 Level

Sumana Datta, Asish De, Sankar Prasad Bhattacharyya,* Chitrani Medhi, and Ajit Kumar Chakraborty

*Theory Group, Department of Physical Chemistry, Indian Asociation for the Cultivation of Science, Jadavpur, Calcutta 700 032, India

Abstract

DSP treatment of 13C SCS among the members of the title compound indicated the dominance of the resonance effect at Cβ and the presence of both localized and extended polarization in the side chain. MO calculations at the CNDO/2 level corroborated the observed SCS trends.