Tetrahedron

Conformational profile, energy barriers and optical properties of quinquethiophene-S, S-dioxides

…, G Barbarella, L Favaretto, G Sotgiu, M Zambianchi…

Index: Bongini, Alessandro; Barbarella, Giovanna; Favaretto, Laura; Sotgiu, Giovanna; Zambianchi, Massimo; Casarini, Daniele Tetrahedron, 2002 , vol. 58, # 51 p. 10151 - 10158

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Citation Number: 19

Abstract

Theoretical calculations, dynamic NMR experiments and absorption and photoluminescence data in solution are reported for a series of quinquethiophene S, S- dioxides substituted with alkyl groups of variable size and steric hindrance. Ab initio B3LYP/6-31G∗ and force field MM3 theoretical calculations show that the energy barriers for rotation around the inter-ring C–C bonds amount to a few kcal/mol even in the presence of ...