NMR quantum computing: applying theoretical methods to designing enhanced systems

Magnetic Resonance in Chemistry : MRC
Robert C Mawhinney, Georg Schreckenbach

Abstract

Density functional theory results for chemical shifts and spin-spin coupling constants are presented for compounds currently used in NMR quantum computing experiments. Specific design criteria were examined and numerical guidelines were assessed. Using a field strength of 7.0 T, protons require a coupling constant of 4 Hz with a chemical shift separation of 0.3 ppm, whereas carbon needs a coupling constant of 25 Hz for a chemical shift difference of 10 ppm, based on the minimal coupling approximation. Using these guidelines, it was determined that 2,3-dibromothiophene is limited to only two qubits; the three qubit system bromotrifluoroethene could be expanded to five qubits and the three qubit system 2,3-dibromopropanoic acid could also be used as a six qubit system. An examination of substituent effects showed that judiciously choosing specific groups could increase the number of available qubits by removing rotational degeneracies in addition to introducing specific conformational preferences that could increase (or decrease) the magnitude of the couplings. The introduction of one site of unsaturation can lead to a marked improvement in spectroscopic properties, even increasing the number of active nuclei.

Citations

Nov 13, 2007·The Journal of Chemical Physics·Jürgen Gräfenstein, Dieter Cremer
Mar 28, 2007·Chemical Society Reviews·Brett M StillWilliam S Price
Feb 13, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Athanassios C Tsipis, Ioannis N Karapetsas
Apr 3, 2009·Inorganic Chemistry·Olena V ZenkinaMilko E van der Boom
May 29, 2020·The Journal of Physical Chemistry. a·Jéssica Boreli Dos Reis LinoTeodorico Castro Ramalho
Jan 24, 2019·The Journal of Physical Chemistry. a·Jéssica Boreli Dos Reis Lino, Teodorico Castro Ramalho

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