Helical orbitals and circular currents in linear carbon wires

• Published in: Chemical science (Cambridge) Vol. 1; no. 17; pp. 4598 - 468
• Main Authors: Garner, Marc H, Jensen, Anders, Hyllested, Louise O. H, Solomon, Gemma C
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 07.05.2019
• Subjects: Aromatic compounds; Carbon; Chemistry; Chirality; Circularity; Coordinate transformations; Current density; Donors (electronic); Electron transport; Electronic structure; Green's functions; Helicity; Molecular electronics; Molecular orbitals; Molecular structure; Resistance; Splitting; Transport properties

Disubstituted odd-carbon cumulenes are linear carbon wires with near-degenerate helical π-orbitals. Such cumulenes are chiral molecules but their electronic structure consists of helical orbitals of both chiralities. For these helical molecular orbitals to give rise to experimentally observable effe...