Quantum mechanics calculations, basicity and crystal structure: the route to transition metal complexes of azahelicenes.

ABSTRACT: Quantum mechanics density functional calculations provided gas-phase electron distributions and proton affinities for several mono- and diaza[5]helicenes; computational results, together with experimental data concerning crystal structures and propensity to methylation of the nitrogen atom(s), provide a basis for designing azahelicene complexes with transition metal ions.

SUBMITTER: Caronna T 

PROVIDER: S-EPMC6268832 | biostudies-other | 2012 Jan

REPOSITORIES: biostudies-other