A theoretical study of the isomerization process in tris(2-thienyl)methyl radical |
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| Authors: | Fernardo Bernardi Maurizio Guerra Gian F Pedulli Kurt Mislow |
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| Institution: | Laboratorio C.N.R. Composti del Carbonio, Istituto di Chimica Organica, Viale Risorgimento 4, Bologna, Italy;Department of Chemistry, Princeton University, Princeton, NJ 08540, U.S.A. |
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| Abstract: | An INDO study has shown that the title compound exists in two diastereomeric propeller-like conformations, a cis form (C3 symmetry), and a trans form (C1 symmetry). The cis form is more stable than the trans form by 0·75 kcal/mole. The two forms undergo ready conformational interconversion by the two-ring flip mechanism, with activation energies of ca. 6 kcal/mole. |
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