Evolutionary algorithms and nuclear magnetic resonance of oriented molecules

Burnell, E. Elliott; Lange, C.A. de; Dong, Ronald Y.; Meerts, W. Leo; Weber, Adrian C. J.

doi:10.1002/cmr.a.21415

Cited by 11 publications

(24 citation statements)

References 49 publications

(60 reference statements)

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“…All fittings minimize the Q factor. For configurations with more than one conformation, the single‐tensor approximation was employed, whereas Boltzmann conformational populations were set according to the Δ E PBE0/pcS‐1//B3LYP/6‐31G* energies at a temperature of 300 K. For single‐tensor computations, which require a definition of a common frame for all conformations, the coordinates of all heavy atoms for the different structures were superimposed in MSpin previously to the single‐tensor fitting using the Kearsley algorithm and mass‐weighted coordinates. 1 D CH couplings from methyl groups were averaged as previously described by Sánchez‐Pedregal et al In the case of RDCs from methylene groups in the F1‐coupled experiments for compound 2 , the SVD fitting was done to the half‐sum of the dipolar couplings by averaging corresponding entries in the SVD expression .…”

Section: Methodsmentioning

confidence: 99%

Measurement of residual chemical shift anisotropies in compressed polymethylmethacrylate gels. Automatic compensation of gel isotropic shift contribution

Hallwass

Teles

Hellemann

et al. 2018

Magnetic Reson in Chemistry

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Mechanical compression of polymer gels provides a simple way for the measurement of residual chemical shift anisotropies, which then can be employed, on its own, or in combination with residual dipolar couplings, for structural elucidation purposes. Residual chemical shift anisotropies measured using compression devices needed a posteriori correction to account for the increase of the polymer to solvent ratio inside the swollen gel. This correction has been cast before in terms of a single-free parameter which, as shown here, can be simultaneously optimized along with the components of the alignment tensor while still retaining discriminating power of the different relative configurations as illustrated in the stereochemical analysis of α-santonin and 10-epi-8-deoxycumambrin B.

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Section: Methodsmentioning

confidence: 99%

Measurement of residual chemical shift anisotropies in compressed polymethylmethacrylate gels. Automatic compensation of gel isotropic shift contribution

Hallwass

Teles

Hellemann

et al. 2018

Magnetic Reson in Chemistry

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“…This problem can be circumvented by assuming a single common alignment tensor for the whole ensemble of structures (multi‐conformer–single‐tensor fit, MCST). Similar to the SCST approach, only six linearly independent RDCs are needed in the MCST, however special care has to be taken in the choice of a common molecular frame 61. 62 Analysis of the MCST fit again relies on the back‐calculation of the RDCs and comparison to experimental values to find the best‐fitting one.…”

Section: Resultsmentioning

confidence: 99%

Exploring the Conformational Space of Bridge‐Substituted Dithienylcyclopentenes

Fredersdorf

Göstl

Kolmer

et al. 2015

Chemistry A European J

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Fredersdorf, M.; Göstl, R.; Kolmer, A.; Schmidts, V.; Monecke, P.; Hecht, S.; Thiele, C.M. Document VersionPublisher's PDF, also known as Version of Record (includes final page, issue and volume numbers)Please check the document version of this publication:• A submitted manuscript is the author's version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website.• The final author version and the galley proof are versions of the publication after peer review.• The final published version features the final layout of the paper including the volume, issue and page numbers. Link to publication Citation for published version (APA):Fredersdorf, M., Göstl, R., Kolmer, A., Schmidts, V., Monecke, P., Hecht, S., & Thiele, C. M. (2015). Exploring the conformational space of bridge-substituted dithienylcyclopentenes. Chemistry -A European Journal, 21(41), 14545-14554. DOI: 10.1002/chem.201501842 General rightsCopyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.• Users may download and print one copy of any publication from the public portal for the purpose of private study or research.• You may not further distribute the material or use it for any profit-making activity or commercial gain • You may freely distribute the URL identifying the publication in the public portal ? Take down policyIf you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim. [a, b] Robert Gçstl, [c, d] Andreas Kolmer, [a] VolkerS chmidts, [a] Peter Monecke, [b] StefanH echt,* [c] and ChristinaM.T hiele* [a] Abstract: Stimuli responsive compounds and materials are of high interesti ns ynthetic chemistry and materials science, with light being the most intriguing stimulus due to the possibility to remote control the physicochemical properties of am olecule or am aterial. There is ac onstant quest to design photoswitches with improveds witchinge fficiency and especially diarylethene-type switches promise photo cyclization quantum yields up to unity.H owever,o nly limited attention has been paid towards the influence of the solution conformationo nt he switchinge fficiency.H ere, we describe ad etailed NMR spectroscopic investigation on the conformational distribution of bridge-substituted dithienylcyclopentenes in solution.W ec ould discriminate between several photoactive and photoinactive as well as two diastereomorphous conformationsa nd show that the trends observed in the switching efficiencym atch the conformer populations obtainedf rom state of the a...

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“…Some of the molecules analyzed present a priori conformational flexibility, which needs to be taken into account when analyzing the RDC data. If the conformational changes do not greatly disturb the overall molecular shape, a single tensor approximation can be used and a common alignment frame can be established for all conformations . The superimposition was automated in step 4 through a sieve‐based algorithm.…”

Section: Figurementioning

confidence: 99%

Computer‐Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings

et al. 2017

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An enhanced computer‐assisted procedure for the determination of the relative configuration of natural products, which starts from the molecular formula and uses a combination of conventional 1D and 2D NMR spectra, and residual dipolar couplings (RDCs), is reported. Having already the data acquired (1D/2D NMR and RDCs), the procedure begins with the determination of the molecular constitution using standard computer‐assisted structure elucidation (CASE) and is followed by fully automated determination of relative configuration through RDC analysis. In the case of moderately flexible molecules the simplest data‐explaining conformational model is selected by the use of the Akaike information criterion.

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Evolutionary algorithms and nuclear magnetic resonance of oriented molecules

Cited by 11 publications

References 49 publications

Measurement of residual chemical shift anisotropies in compressed polymethylmethacrylate gels. Automatic compensation of gel isotropic shift contribution

Measurement of residual chemical shift anisotropies in compressed polymethylmethacrylate gels. Automatic compensation of gel isotropic shift contribution

Exploring the Conformational Space of Bridge‐Substituted Dithienylcyclopentenes

Computer‐Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings

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