title: De novo structure-based design of ion-pair triple-stranded helicates.
abstract: We present a generalized approach toward the design of ion-pair ML3A helicates assembled by coordination of metal cations (M) and anions (A) by ditopic chelating ligands (L). This computational approach, based on de novo structure-based design principles implemented in the HostDesigner software, led to identification of synthetically accessible ditopic ligands that are structurally encoded to form charge-neutral ion-pair helicates with FeSO4 or LnPO4.
authors.affiliation: Chemical Sciences Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831-6119, United States.
authors.forename: Chuandong
authors.initials: C
authors.lastname: Jia
authors.forename: Benjamin P
authors.initials: BP
authors.lastname: Hay
authors.forename: Radu
authors.initials: R
authors.lastname: Custelcean