Designing a "Flatter" ExBox(4+) Analogue

Designing a "Flatter" ExBox(4+) Analogue

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 congeste...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2015-10, Vol.119 (42), p.10613-10619
Hauptverfasser: Bachrach, Steven M, Nickle, Zachary O M
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:1520-5215
DOI:10.1021/acs.jpca.5b08356