Related Experiment Video
Updated: Mar 7, 2026

Self-assembling Morphologies Obtained from Helical Polycarbodiimide Copolymers and Their Triazole Derivatives
Published on: February 7, 2017
Columnar self-assembly of N,N',N''-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy
Ewa Banach1, Christian Invernizzi1, Mathieu Baudin2
1Institut de Chimie, Université de Neuchâtel, Avenue de Bellevaux 51, 2000 Neuchâtel, Switzerland.
Abstract:
The columnar self-assembly resulting from units of N,N',N''-trihexylbenzene-1,3,5-tricarboxamide is investigated in solution and the solid state by means of NMR spectroscopy. A parallel computational study utilizing both semiempirical and DFT methods allows comparison between experimental results and calculated data for self-assembled and non-assembled structural hypotheses. The hybrid functional B3LYP is compared with the B3LYP-D and B97D functionals to assess contributions due to dispersion interactions. Interatomic distances are studied utilizing ROE experiments on proton spins in solution. Isotropic shifts as measured experimentally are shown to offer a method to assess the self-assemblies 'on-the-fly'. The anisotropic part of the shift interaction for carbon nuclei is probed in the solid state with specific magic-angle spinning experiments. The sensitivity of the NMR parameters for various carbon environments with respect to the orientation of the substituents and packing effects is investigated computationally. We show that all the utilized experimental techniques, in both solution and the solid state, and in combination with DFT calculations, are capable of discerning between assembled and non-assembled systems and offer a robust set of independent tools to highlight atomic details in self-organized structures.
More Related Videos
Related Concept Videos
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Conformations of Cyclohexane
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
Chair Conformation of Cyclohexane
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this...
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group...
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
Structure of Benzene: Molecular Orbital Model

