Conformational transitions in chiral polythiophenes

Chiral derivatives of polythiophene (PT) were simulated using molecular dynamics (MD) procedure. The chirality introduced in the side chains of PT derivatives was shown to be responsible for helical conformation of the backbone. The magnitude of changes in helical conformation of the backbone depends crucially on the strength of chiral forces imposed by chiral side chains. The effect was studied in details by performing calculation for different structures of side chains. (C) 2001 Elsevier Science B.V. All rights reserved.