Lu Xiaoyong, Wang Bao-Yu, Chen Shigui, Badjić Jovica D
Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210, USA.
Molecules. 2014 Sep 11;19(9):14292-303. doi: 10.3390/molecules190914292.
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.
门控分子封装，即1型篮状结构，据推测是通过溶剂分子通过其一个孔进入1的内部空间，而驻留的客体同时离开空腔的机制发生的。在交换的过渡态中，三个吡啶基门被认为处于开放位置，进入的溶剂和离开的客体分子都与主体的凹面相互作用。莫尔·奥费拉尔-詹克斯图和线性自由能关系（LFERs）表明，当更大的溶剂参与取代时，客体的离去更为先进。
