On the Nature of the Transition State Characterizing Gated Molecular Encapsulations

Molecules

Xiaoyong Lu¹  Bao-Yu Wang¹  Shigui Chen¹ 

[1] id="af1-molecules-19-14292">Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210, U

关键词: molecular encapsulation;    molecular gating;    host-guest chemistry;    liner free energy relationships;    encapsulation mechanisms;   

DOI  :  10.3390/molecules190914292

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.