title: Structural elucidation of supramolecular alpha-cyclodextrin dimer/aliphatic monofunctional molecules complexes.
abstract: The structural elucidation of 2α-cyclodextrin/1-octanethiol, 2α-cyclodextrin/1-octylamine and 2α-cyclodextrin/1-nonanoic acid inclusion complexes by nuclear magnetic resonance (NMR) spectroscopy and molecular modeling has been achieved. The detailed spatial configurations are proposed for the three inclusion complexes based on 2D NMR method. ROESY experiments confirm the inclusion of guest molecules inside the α-cyclodextrin (α-CD) cavity. On the other hand, the host-guest ratio observed was 2:1 for three complexes. The detailed spatial configuration proposed based on 2D NMR methods were further interpreted using molecular modeling studies. The theoretical calculations are in good agreement with the experimental data.
authors.affiliation: Departamento de Química, Facultad de Ciencias Básicas, Universidad Metropolitana de Ciencias de la Educación, Santiago, Chile. lorena.barrientos@umce.cl
authors.forename: L
authors.initials: L
authors.lastname: Barrientos
authors.forename: E
authors.initials: E
authors.lastname: Lang
authors.forename: G
authors.initials: G
authors.lastname: Zapata-Torres
authors.forename: C
authors.initials: C
authors.lastname: Celis-Barros
authors.forename: C
authors.initials: C
authors.lastname: Orellana
authors.forename: P
authors.initials: P
authors.lastname: Jara
authors.forename: N
authors.initials: N
authors.lastname: Yutronic
mesh_terms: D000588:Amines / Q000737:chemistry*; D005227:Fatty Acids / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D013438:Sulfhydryl Compounds / Q000737:chemistry*; D013816:Thermodynamics; D047391:alpha-Cyclodextrins / Q000737:chemistry*
chemical_list: D000588:Amines; D005227:Fatty Acids; D013438:Sulfhydryl Compounds; D047391:alpha-Cyclodextrins; C402924:n-octanethiol; C008776:pelargonic acid; C008699:octylamine; C032613:alpha-cyclodextrin