title: NMR spectroscopic study of the self-aggregation of 3-hexen-1,5-diyne derivatives.
abstract: The self-assembly of polycatenar molecules derived from 1,6-diphenyl-3,4-dipropyl-3-hexen-1,5-diyne has been studied in detail by solution NMR spectroscopy. The analysis of the concentration- and temperature-dependent evolution of the chemical shifts and the diffusion coefficients in [D12]cyclohexane agrees well with an isodesmic model of association in this solvent. The association constants for the stacking and entropy and enthalpy of the process have been obtained. The driving force for the aggregation process is provided by a negative enthalpy (ΔH), which is partially compensated by a negative entropy (ΔS). A structural study of the self-assembly in solution has been carried out with the help of NOESY NMR spectroscopic experiments.
authors.affiliation: Instituto de Nanociencia de Aragón, Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Zaragoza, 50009 Zaragoza, Spain.
authors.forename: Ana
authors.initials: A
authors.lastname: Pérez
authors.forename: Diana
authors.initials: D
authors.lastname: de Saá
authors.forename: Alfredo
authors.initials: A
authors.lastname: Ballesteros
authors.forename: José Luis
authors.initials: JL
authors.lastname: Serrano
authors.forename: Teresa
authors.initials: T
authors.lastname: Sierra
authors.forename: Pilar
authors.initials: P
authors.lastname: Romero
keywords: DOSY; NMR spectroscopy; aggregation; self-assembly; thermodynamics