Theoretical study of thieno [3, 4-c] thiophene, a nonclassical thiophene system

KJ Miller, KF Moschner, KT Potts

Index: Miller, Kenneth J.; Moschner, Karl F.; Potts, Kevin T. Journal of the American Chemical Society, 1983 , vol. 105, # 7 p. 1705 - 1712

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Citation Number: 38

Abstract

Abstract: The reaction of thieno [3, 4-c] thiophene with dicyanoacetylene is examined as a model for cycloadditions of derivatives of this ring system with dipolarophiles utilizing the MIND0/3 approximation in MO theory. Extrusion of elemental sulfur as an atomic species from the initial 1: 1 cycloadduct is shown to be energetically unfavorable, whereas formation of elemental sulfur (S, or s8 species) results in a favorable energy change for the overall ...

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