title: On the nature of the transition state characterizing gated molecular encapsulations.
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.
authors.affiliation: Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210, USA.
authors.forename: Xiaoyong
authors.initials: X
authors.lastname: Lu
authors.affiliation: Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210, USA.
authors.forename: Bao-Yu
authors.initials: BY
authors.lastname: Wang
authors.affiliation: Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210, USA.
authors.forename: Shigui
authors.initials: S
authors.lastname: Chen
authors.affiliation: Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210, USA. badjic@chemistry.ohio-state.edu.
authors.forename: Jovica D
authors.initials: JD
authors.lastname: Badjić
mesh_terms: D055598:Chemical Phenomena; D008958:Models, Molecular; D011725:Pyridines / Q000737:chemistry; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D011725:Pyridines; D012997:Solvents; C023666:pyridine