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|Type:||Artigo de periódico|
|Title:||CONFORMATIONAL STUDY ON ALKYL-SUBSTITUTED THIOPHENE OLIGOMERS|
|Abstract:||A series of Austin-method 1 geometry optimization on alkyl-substituted thiophene small oligomers has been carried out. Torsion potential curves for dimers are obtained as a function of the length of the alkyl side group and the substitution position. Ground-state geometries are predicted to be quite independent of the radical length. On the other hand, different side-chain couplings give rise to distinct torsion potential curves. A planar group-state geometry is obtained for 4,4'-dialkyl-bithiophene while in 3,3' and 3,4' coupled isomers, thiophenes are twisted by 90-degrees but have distinct torsion barriers. The importance of the present results to the structural features of alkyl-substituted polythiophenes is discussed.|
|Editor:||Elsevier Science Bv|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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