HD-2D: routine high-dispersion two-dimensional NMR spectra at no extra cost

Aguilar, J. A.; Belda, Raquel; Botana, Adolfo; Kenwright, Alan M.

doi:10.1039/c6ra14471c

Cited by 4 publications

(4 citation statements)

References 33 publications

(20 reference statements)

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“…This is not clear using standard 1 H NMR techniques, as in Figure a, but it is revealed when removing the proton multiplicity using pure shift techniques , (Figure b) alongside variable temperature studies (Figure ). , Most of the carbon signals are also duplicated, although a few appear not to be. However, acquisition of an ultrahigh resolution 1 H– 13 C HSQC spectrum (Figure ) using recent compressive sampling techniques , confirmed that the duplicated signals have almost the same chemical shift.…”

Section: Resultsmentioning

confidence: 99%

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Impact of Methoxy Substituents on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in All-Organic Donor–Acceptor Systems

Ward¹,

Nobuyasu²,

Fox³

et al. 2019

J. Org. Chem.

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Thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence (RTP) are known to occur in organic D–A–D and D–A systems where the donor group contains the phenothiazine unit and the acceptor is dibenzothiophene-S,S-dioxide. This study reports the synthesis and characterization of one new D–A and four new D–A–D systems with methoxy groups on the phenothiazine to examine their effect on emission properties in the zeonex matrix. X-ray analysis and highly specialized NMR techniques were used to characterize asymmetric methoxy-substituted derivative 3b, which is chiral at N because of an extremely high flipping barrier at the phenothiazine N atom. Based on hybrid-density functional theory computations, the methoxy substituents tune the relative stabilities of the axial conformers with respect to equatorial conformers of the phenothiazine units, depending on their substitution position. This conformational effect significantly influences both TADF and RTP contributions compared to the parent D–A–D system. It is also demonstrated that the equatorial forms of D–A–D and D–A systems in zeonex exhibit TADF. Additionally, the methoxy groups promote luminescence in D–A–D systems where only axial conformers exist. This work reveals further design opportunities for more efficient TADF and RTP molecules.

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Section: Resultsmentioning

confidence: 99%

“… , Most of the carbon signals are also duplicated, although a few appear not to be. However, acquisition of an ultrahigh resolution 1 H– 13 C HSQC spectrum (Figure ) using recent compressive sampling techniques , confirmed that the duplicated signals have almost the same chemical shift.…”

Section: Resultsmentioning

confidence: 99%

Impact of Methoxy Substituents on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in All-Organic Donor–Acceptor Systems

Ward¹,

Nobuyasu²,

Fox³

et al. 2019

J. Org. Chem.

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“…The synergic use of pure shift NMR techniques and compressive sensing allows the realistic recording of two‐dimensional NMR spectra of small molecules at digital resolutions approaching the intrinsic limits of the samples and equipment used . The systematic use of this combination has been termed “compressed NMR” and is the subject of a companying article in this edition. The advantages this can bring when dealing with spectra where peak overlap is a limiting factor, such as the spectra of mixtures of closely related structures, have been amply demonstrated in TOCSY and HSQC spectra.…”

Section: Introductionmentioning

confidence: 99%

Separating the coherence transfer from chemical shift evolution in high‐resolution pure shift COSY NMR

Aguilar

Belda

Gaunt

et al. 2018

Magnetic Reson in Chemistry

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Recent developments in data sampling and processing techniques have made it possible to acquire 2-dimensional NMR spectra of small molecules at digital resolutions in both dimensions approaching the intrinsic limitations of the equipment and sample on a realistic timescale. These developments offer the possibility of enormously increased effective resolution (peak dispersion) and the ability to effectively study samples where peak overlap was previously a limiting factor. Examples of such spectra have been produced for a number of 2-dimensional techniques including TOCSY and HSQC. In this paper, we investigate some of the problems in applying such techniques to COSY spectra and suggest a modification to the classic experiment that alleviates some of these problems.

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“…A number of 3D iDOSY experiments can be found in the literature, including TOCSY–iDOSY, COSY–iDOSY, 2DJ–iDOSY, , HSQC–iDOSY ,, and HMQC–iDOSY . One potential drawback of 3D experiments is that they can be time-consuming, but great reductions in experiment time are possible with modern non-uniform sampling (NUS) schemes. − …”

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confidence: 99%

Unexploited Dimension: New Software for Mixture Analysis by 3D Diffusion-Ordered NMR Spectroscopy

et al. 2018

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3D DOSY experiments have the potential to provide unique and valuable information, but they are underused, in part because of the lack of efficient processing software. Here, we illustrate the power of 3D DOSY and present MAGNATE, Multidimensional Analysis for the GNAT Environment, an open-source and free software package for the analysis of pulsed field gradient (PFG) 3D NMR diffusion data, distributed under the GNU General Public License. The new software makes it possible for the first time to efficiently analyze and visualize 3D diffusion (e.g., 3D HSQC−DOSY) data using both univariate (e.g., DOSY) and multivariate (e.g., OUTSCORE) methods in a userfriendly graphical interface. The software can be used either independently or as a module in the GNAT program.

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HD-2D: routine high-dispersion two-dimensional NMR spectra at no extra cost

Cited by 4 publications

References 33 publications

Impact of Methoxy Substituents on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in All-Organic Donor–Acceptor Systems

Impact of Methoxy Substituents on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in All-Organic Donor–Acceptor Systems

Separating the coherence transfer from chemical shift evolution in high‐resolution pure shift COSY NMR

Unexploited Dimension: New Software for Mixture Analysis by 3D Diffusion-Ordered NMR Spectroscopy

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