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Designing a "Flatter" ExBox(4+) Analogue
Steven M Bachrach1, Zachary O M Nickle1
1Department of Chemistry, Trinity University , 1 Trinity Place, San Antonio, Texas 78212 United States.
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.
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