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Molecules 2014, 19(9), 14292-14303; doi:10.3390/molecules190914292

On the Nature of the Transition State Characterizing Gated Molecular Encapsulations

Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210, USA
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Received: 17 July 2014 / Revised: 21 August 2014 / Accepted: 28 August 2014 / Published: 11 September 2014
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding)
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Abstract

Gated molecular encapsulations, with baskets of type 1, are postulated to occur by the mechanism in which solvent molecule penetrates the inner space of 1, through one of its apertures, while the residing guest simultaneously departs the cavity. In the transition state of the exchange, three pyridine-based gates are proposed to assume an open position with both incoming solvent and departing guest molecules interacting with the concave surface of the host. The More O’Ferrall-Jencks diagram and linear free energy relationships (LFERs) suggest a more advanced departure of the guest when bigger solvents partake in the displacement. View Full-Text
Keywords: molecular encapsulation; molecular gating; host-guest chemistry; liner free energy relationships; encapsulation mechanisms molecular encapsulation; molecular gating; host-guest chemistry; liner free energy relationships; encapsulation mechanisms
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Lu, X.; Wang, B.-Y.; Chen, S.; Badjić, J.D. On the Nature of the Transition State Characterizing Gated Molecular Encapsulations. Molecules 2014, 19, 14292-14303.

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