This dataset accompanies the publication: M. D. Peeks, T. D. W. Claridge and H. L. Anderson, âAromatic and antiaromatic ring currents in a molecular nanoringâ, Nature, 2017, http://dx.doi.org/10.1038/nature20798 . The associated publication describes the aromaticity and antiaromaticity of a [6]-porphyrin nanoring as a function of the oxidation state of the nanoring. At the time of publication, these were the largest (anti)aromatic systems reported. The diameter of the [6]-porphyrin nanoring is 2.4 nm. The contents of this supporting dataset are described in the âDATA MAP.txtâ file

Harry L. Anderson

Martin D. Peeks

Timothy D. W. Claridge

Nature

Oxford University Research Archive (ORA)

Data for 'Aromatic and antiaromatic ring currents in a molecular nanoring'

Aromatic and antiaromatic molecules exhibit ring currents around their perimeters.  Similar persistent currents are observed in metal rings, when the coherence length of the electrons is longer than the circumference of the ring. The relationship between these quantum mechanical phenomena is poorly understood, partly because they are studied in different size regimes: the largest aromatic molecules have diameters of about 1 nm, whereas persistent currents are found in rings with diameters of 20–1000 nm. It is not clear whether aromaticity and antiaromaticity are confined to small molecules, or whether the necessary quantum coherence can be achieved in large macrocycles. Here we show, using 1H NMR spectroscopy and density functional theory, that a six-porphyrin nanoring template complex c-P6·T6, with a diameter of 2.4 nm, is antiaromatic in its 4+ oxidation state and aromatic in its 6+ oxidation state. These species have circuits of 80 and 78 π electrons, respectively, and they are the largest aromatic and antiaromatic systems yet reported. The antiaromatic state has a huge paramagnetic susceptibility, despite having no unpaired electrons. This work demonstrates that a global ring current can be promoted in a macrocycle by adjusting its oxidation state to suppress the local ring currents of its components. The discovery of ring currents around a molecule with a circumference of 7.5 nm, at room temperature, shows that quantum coherence can persist in surprisingly large molecular frameworks, and implies that it will be possible to exploit quantum interference effects, such as Aharonov-Bohm oscillations, in molecular electronic devices

Anderson, Harry

Peeks, Martin D.

Claridge, Timothy D.W.

Oxford University Research Archive

English

Aromatic and antiaromatic ring currents in a molecular nanoring

Please see DATA MAP.txt for documentation about the dataset. This dataset accompanies the publication: M. D. Peeks, T. D. W. Claridge and H. L. Anderson, “Aromatic and antiaromatic ring currents in a molecular nanoring”, Nature, 2017, http://dx.doi.org/10.1038/nature20798 . The associated publication describes the aromaticity and antiaromaticity of a [6]-porphyrin nanoring as a function of the oxidation state of the nanoring. At the time of publication, these were the largest (anti)aromatic systems reported. The diameter of the [6]-porphyrin nanoring as a function of the oxidation state of the nanoring. At the time of publication, these were the largest (anti)aromatic systems reported. The diameter of the [6-porphyrin nanoring is 2.4 nm. The contents of this supporting dataset are described in the “DATA MAP.txt” file

Claridge, Timothy D. W.

Anderson, Harry L.

Data for 'Aromatic and antiaromatic ring currents in a molecular nanoring'

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