title: A quantitative study of intrinsic non-covalent interactions within complexes of α-cyclodextrin and benzoate derivatives.
abstract: A novel deconvolution method for energy-resolved reaction cross sections is applied to determine intrinsic gas-phase dissociation energies for non-covalent α-cyclodextrin host-guest complexes. M06-2X//M06-L/6-31+G(d,p) calculations reproduce the experimental results and enable us to quantify the contribution of intermolecular hydrogen bonding.
authors.affiliation: Laboratorium für Organische Chemie, ETH Zürich, Wolfgang-Pauli-Strasse 10, 8093 Zürich, Switzerland.
authors.forename: Zhongshu
authors.initials: Z
authors.lastname: Li
authors.forename: Erik P A
authors.initials: EP
authors.lastname: Couzijn
authors.forename: Xiangyang
authors.initials: X
authors.lastname: Zhang
mesh_terms: D001565:Benzoates / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005740:Gases / Q000737:chemistry; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D013816:Thermodynamics; D047391:alpha-Cyclodextrins / Q000737:chemistry*
chemical_list: D001565:Benzoates; D005740:Gases; D047391:alpha-Cyclodextrins; C032613:alpha-cyclodextrin