Highly Optically Responsive Divalent Benzimidazolium-Based Axles with Pseudorotaxane Potential

06 January 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Mono and (bis)benzimidazoliums were evaluated both experimentally and computationally for their potential as building blocks of pseudopolyrotaxane axles. Their aggregation and optical behavior, along with their potential to form a [2]pseudorotaxane with dibenzyl-24-crown-8, was studied through the synergistic application of 1D/2D and diffusion ordered NMR spectroscopy, ultraviolet-visible & fluorescence spectroscopy, and time-dependent density functional theory. Their unique optical behaviour was measured and modeled as a function of protonation state, solvent, and concentration. The axles show strong solvochromaticism and a very pronounced concentration-dependent optical profile. This axle with multiple recognition sites, has the potential to form pseudorotaxanes with tunable optical behavior.

Keywords

benzimidazole
solvochromic behavior
Self-assembly
pseudorotaxane
Density Function Theory
aggregation

Supplementary materials

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Taimoory Yu Trant 2020 SI
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Taimoory Yu Trant 2020 SI
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Taimoory Yu Trant 2020
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