Dual substituent parameter treatment of 13C substituent chemical shifts in 5-substitued 2-thenylidenemalononitriles and molecular orbital theoretical analysis at the CNDO/2 level

Datta, Sumana ; De, Asish ; Bhattacharyya, Sankar Prasad ; Medhi, Chitrani ; Chakraborty, Ajit Kumar (1986) Dual substituent parameter treatment of 13C substituent chemical shifts in 5-substitued 2-thenylidenemalononitriles and molecular orbital theoretical analysis at the CNDO/2 level Heterocycles, 24 (10). pp. 2827-2830. ISSN 0385-5414

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Official URL: http://www.heterocycles.jp/library/abstract.php?ar...

Related URL: http://dx.doi.org/10.3987/R-1986-10-2827

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.

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