NDLI: Columnar self-assembly of N,N′,N′′-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid state

Content Provider	Royal Society of Chemistry (RSC)
Author	Carnevale, Diego Neier, Reinhard Banach, Ewa Baudin, Mathieu Invernizzi, Christian
Copyright Year	2017
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.
Starting Page	5525
Ending Page	5539
Page Count	15
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	7
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp05598b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Self-assembly Hybrid functional Anisotropy Proton Nuclear magnetic resonance Carbon
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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