title: Designing a "Flatter" ExBox(4+) Analogue.
abstract: Analogues of ExBox(4+) 1 are proposed that possess triaryl fragments that are nearly flat. These two new hosts are predicted by density functional theory (ωB97X-D/6-311G(d,p)) to bind five small linear acenes more tightly than does 1. The "flatter" triaryl fragments provide a less congested interior along with improved π-π-stacking between these hosts and guests.
authors.affiliation: Department of Chemistry, Trinity University , 1 Trinity Place, San Antonio, Texas 78212 United States.
authors.forename: Steven M
authors.initials: SM
authors.lastname: Bachrach
authors.affiliation: Department of Chemistry, Trinity University , 1 Trinity Place, San Antonio, Texas 78212 United States.
authors.forename: Zachary O M
authors.initials: ZO
authors.lastname: Nickle