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Theoretical investigation of the conformational behavior of 2,2′-bithiophene

✍ Scribed by C. Quattrocchi; R. Lazzaroni; J.L. Brédas

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
448 KB
Volume
208
Category
Article
ISSN
0009-2614

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✦ Synopsis

Quantum-chemical calculations are used to investigate the conformational structure of 2,2'-bithiophene taken as a model for polythiophene. The geometries of the optimal syn and anti conformations are fully optimized at the ab initio level using a doublezeta polarized (DZP) basis set. The energetics of the torsion around the inter-ring single bond arc determined, within the rigidrotor approximation, on the basis of these optimized geometries. The effects of electron correlation are analyzed with Msller-Plesset perturbation theory (MP2 ).

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