Helical orbitals and circular currents in linear carbon wires.

ABSTRACT: 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 effects, the near-degenerate orbitals of opposite helicities must be split. Here we show how pyramidalized single-faced π-donors, such as the amine substituent, provide a strategy for splitting the helical molecular orbitals. The chirality induced by the amine substituents allow for systematic control of the helicity of the frontier orbitals. We examine how the helical orbitals in odd-carbon cumulenes control the coherent electron transport properties, and we explicitly predict two modes in the expe

SUBMITTER: Garner MH 

PROVIDER: S-EPMC6496982 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature