On the variation of the belt and chiral screw and spring conformations of substituted regioregular HT undecathiophenes

Jan Cz Dobrowolski; Małgorzata E Jamróz

doi:10.1039/c7ra12777d

On the variation of the belt and chiral screw and spring conformations of substituted regioregular HT undecathiophenes

RSC Adv. 2018 Jan 9;8(4):2116-2122. doi: 10.1039/c7ra12777d. eCollection 2018 Jan 5.

Authors

Jan Cz Dobrowolski¹, Małgorzata E Jamróz¹

Affiliation

¹ Institute of Chemistry and Nuclear Technology 16 Dorodna Street 03-195 Warsaw Poland j.dobrowolski@nil.gov.pl +48 22 811 1917 +48 22 504 1086.

Abstract

The stability of a belt- and two chiral screw- and spring-conformers of HT regioregular substituted undecathiophenes was calculated. For many substituents these conformers can possibly coexist. The averaged SCCS torsion angle and HOMA index characterized well the geometry and π-electron delocalization. The substituent volume appeared to shape the conformer form and stability.