title: Formation of β-cyclodextrin complexes in an anhydrous environment.
abstract: The formation of inclusion complexes of β-cyclodextrin was studied at the melting temperature of guest compounds by differential scanning calorimetry. The complexes of long-chain n-alkanes, polyaromatics, and organic acids were investigated by calorimetry and IR spectroscopy. The complexation ratio of β-cyclodextrin was compared with results obtained in an aqueous environment. The stability and structure of inclusion complexes with various stoichiometries were estimated by quantum chemistry and molecular dynamics calculations. Comparison of experimental and theoretical results confirmed the possible formation of multiple inclusion complexes with guest molecules capable of forming hydrogen bonds. This finding gives new insight into the mechanism of formation of host-guest complexes and shows that hydrophobic interactions play a secondary role in this case. Graphical abstract The formation of complexes of β-cyclodextrin with selected n-alkanes, polyaromatics, and organic acids in an anhydrous environment is studied by differential scanning calorimetry, IR spectroscopy, and molecular modeling. The results obtained confirm the possible formation of multiple inclusion complexes with guest molecules capable of forming hydrogen bonds and give a new perspective on the mechanism of formation of host-guest complexes.
authors: Laboratoire de Physico-Chimie des Matériaux et Catalyse, Département de Chimie, Faculté des Sciences Exactes, Université Abderrahmane Mira, Béjaïa, Algeria.
authors: Hocine
authors: H
authors: Sifaoui
authors: Laboratoire de Chimie et de Physique Approches Multi-échelles des Milieux Complexes, Université de Lorraine, 1 Boulevard Arago, Technopole, 57070, Metz, France.
authors: Ali
authors: A
authors: Modarressi
authors: Laboratoire de Chimie et de Physique Approches Multi-échelles des Milieux Complexes, Université de Lorraine, 1 Boulevard Arago, Technopole, 57070, Metz, France.
authors: Pierre
authors: P
authors: Magri
authors: K. Guminski Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Inardena 3, 30-060, Kraków, Poland.
authors: Anna
authors: A
authors: Stachowicz-Kuśnierz
authors: K. Guminski Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Inardena 3, 30-060, Kraków, Poland. korchow@chemia.uj.edu.pl.
authors: Jacek
authors: J
authors: Korchowiec
authors: Laboratoire de Chimie et de Physique Approches Multi-échelles des Milieux Complexes, Université de Lorraine, 1 Boulevard Arago, Technopole, 57070, Metz, France.
authors: Marek
authors: M
authors: Rogalski
mesh_terms: D002152:Calorimetry, Differential Scanning; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D014961:X-Ray Diffraction; D047392:beta-Cyclodextrins / Q000138:chemical synthesis*
chemical_list: D047392:beta-Cyclodextrins
keywords: Differential scanning calorimetry; Inclusion complexes; Molecular modeling; Organic acids; Polyaromatics; β-Cyclodextrin