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DS: Fachverband Dünne Schichten

DS 18: Spins in Molecular Systems

DS 18.6: Vortrag

Donnerstag, 12. März 2026, 16:30–16:45, REC/C213

Unwinding the Helicity-Driven Electronic Properties in Polyproline I and II Chains — •Saba Arshad, Faezeh Shabani, and Sibylle Gemming — TU Chemnitz, Chemnitz, Germany

Polyproline is a polypeptide that adopts two distinct helical conformations, polyproline I (PPI) and polyproline II (PPII), with identical primary sequence but markedly different helicities and structural behavior, providing a valuable platform for examining electronic properties and their potential impact on CISS (Chirality-Induced Spin Selectivity) effects. Here, we employed density-functional approaches for chains with different numbers of monomers to investigate how helical geometry influences the electronic properties of both conformers. Our results reveal significant differences in the HOMO-LUMO gap and density of states between PPI and PPII, with the gap consistently narrowing as additional monomers are incorporated. Dipole moments calculated for chains of increasing length display distinct scaling trends for PPI and PPII helices, highlighting how both chain length and topology govern emerging molecular electronic applications.

Keywords: Polyproline; Helical molecules; CISS Effect; Electronic Properties; Dipole Moment