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Dataset results
19 results for “cycloaddition”
Dataset of "Fast carbon dioxide–epoxide cycloaddition catalyzed by metal and metal-free ionic liquids for designing non-isocyanate polyurethanes"
<p>The recycling of industrially produced greenhouse gases, such as CO2, into high-value-added chemicals is one of the most relevant strategies for reaching climate targets. A two-step strategy for designing non-isocyanate polyurethanes (NIPUs) from renewable carbon dioxide (CO2) using environmentally friendly conditions and catalysts is investigated. The first reaction step efficiently converts a mono-epoxidized monomer (phenyl glycidyl ether) into cyclic carbonates under mild reaction conditions and supercritical CO2, using imidazolium ionic liquids (ILs) as catalysts into cyclic carbonates. The DFT calculations suggested a comprehensive mechanistic pathway for the IL-catalyzed CO2-epoxy reaction showing a rate-determining step of the initial epoxide ring opening and the direct participation of IL-anions.</p>
NMR data of all compounds appearing in the study "Visible Light-Mediated Formal Alkylation and [4+1]-Cycloaddition Strategies of Silyl Enol Ethers with Aryldiazoacetates"
<p>FID files of NMR data (<em>e.g.</em> 1H, 13C{1H}, 19F{1H}, COSY, HSQC, DEPT135 and HMBC) associated with all compounds synthesized during the study entitled "Visible Light-Mediated Reactions of Silyl Enol Ethers with Aryldiazoacetates: Formal Alkylation and [4+1]-Cycloaddition Strategies" (a research project in organic synthesis)</p>
Dataset for project Lipobodies, related to the development of a new multicomponent process based on the combination of the isonitrile-tetrazine (4+1) cycloaddition and the Ugi four-component reaction
<p>This dataset contains primary (including raw data) that supports the results of the design and development of a new multicomponent process based on the combination of the isonitrile-tetrazine (4+1) cycloaddition and the Ugi four-component reaction</p>
Source data for "Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions"
<p>Experimental primary data and calculated molecular structures for the publication "Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions” </p>
Raw data for the article "Photocatalyzed [2sigma + 2sigma] and [2sigma + 2pi] cycloadditions for the synthesis of bicyclo[3.1.1]heptanes and 5- or 6-membered carbocycles"
<p>Raw NMR, IR and MS data for the article "Photocatalyzed [2sigma + 2sigma] and [2sigma + 2pi] cycloadditions for the synthesis of bicyclo[3.1.1]heptanes and 5- or 6-membered carbocycles" published in the Journal of the American Chemical Society, DOI: </p><p><a href="https://doi.org/10.1021/jacs.3c09789">https://doi.org/10.1021/jacs.3c09789 </a></p><p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article. For convenience, the word file version of the supporting information can be found on the top of the raw data folder.</p>
Digital research materials of spectral data for the article: [3+2]-Cycloaddition of azomethine ylides to 5-methylidene-3-aryl-2-сhalcogen-imidazolones: Access to dispiro indolinone-pyrrolidine-imidazolones
<p>Digital research materials of NMR spectral data for the article "[3+2]-Cycloaddition of azomethine ylides to 5-methylidene-3-aryl-2-сhalcogen-imidazolones: access to dispiro indolinone-pyrrolidine-imidazolones" submitted to the <em>Royal Society Open Science. </em>NMR spectra were recorded on Bruker Avance 400 and Agilent MR-400 spectrometers in DMSO-d<sub>6</sub> and C<sub>6</sub>D<sub>6</sub>. Chemical shifts were measured relative to residual solvent signals and referenced in parts per million to TMS. Original fid files are presented, which can be opened, for example, using the ASD Labs software package.</p>
Post-transition state trajectories and transition state structures of 4+2/6+4 cycloadditions | BGAN-EPS outputs
<p>dataset.zip and log.zip are the dataset and outputs for the bidirectional generative adversarial network - entropic path sampling (BGAN-EPS). The source code can be found at https://github.com/rshin1209/bgan_eps.</p> <p>dataset.zip includes post-TS trajectories (xyz format) and transition state structures (pdb format) for the following 4+2/6+4 cycloadditions:</p> <ul> <li>Diene/triene cycloaddition (i.e., dta)</li> <li>Tethered-diene/triene cycloaddition (i.e., dtb)</li> <li>NgnD-catalyzed Diels–Alder reaction (i.e., ngnd)</li> <li>SpnF-catalyzed Diels–Alder reaction (i.e., spnf)</li> </ul> <p>dataset.zip can be unzipped and directly used for the BGAN-EPS method.</p> <p>XXX_r2p_1 refers to 4+2-adduct and XXX_r2p_2 refers to 6+4-adduct.</p> <p>log.zip includes outputs of the BGAN-EPS for the above 4+2/6+4 cycloadditions. The graphing for entropic profiles and entropy decomposition analysis can also be found at Git Hub link.</p>
Expanding the Diversity of Linkages in Covalent Organic Frameworks through Staudinger Cycloaddition: Synthesis of cis-β-Lactam and cis-β-Thiolactam COFs
Open the record for dataset details and reuse information.
Raw NMR data for the article "Photochemical [2+2] Cycloaddition of Alkynyl Boronates"
<p>Raw NMR data for the article "Photochemical [2+2] Cycloaddition of Alkynyl Boronates" published in Chemistry A European Journal, DOI: </p> <p><a href="https://doi.org/10.1002/chem.202301650">https://doi.org/10.1002/chem.202301650</a></p> <p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article.</p>
Fig. 5 in Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Fig. 5. Selected NOESY correlations exhibited by 4. β-face correlations in red and α-face correlations in blue. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)
Fig. 6 in Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Fig. 6. Selected NOESY correlations exhibited by 5. β-face correlations in red and α-face correlations in blue. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)
Digital research materials of spectral data for the article: [3+2]-Cycloaddition of azomethine ylides to 5-methylidene-3-aryl-2-сhalcogen-imidazolones: Access to dispiro indolinone-pyrrolidine-imidazolones
Open the record for dataset details and reuse information.
Fig. 1 in Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Fig. 1. Structures of compounds 1–6.
Fig. 8 in Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Fig. 8. Possible resonance structures of unpaired electrons in the triplet state of 6.
Fig. 7 in Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Fig. 7. Proposed biosynthetic routes.
Fig. 2. Selected 1H–1H COSY and HMBC correlations for 3 in Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Fig. 2. Selected 1H–1H COSY and HMBC correlations for 3.
Fig. 3 in Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Fig. 3. Selected NOESY correlations exhibited by 3. β-face correlations in red and α-face correlations in blue. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)
Fig. 4. Experimental and calculated ECD for 3 in Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Fig. 4. Experimental and calculated ECD for 3.
Expanding the borders of higher-order cycloadditions
<p>This dataset contains experimental data on and related to higher-order cycloadditions carried out at Aarhus University as part of the project PUTJD1021 (grant from the Estonian Research Council) between 01.05.21 and 30.04.23. The project had the aim of developing enantioselective catalytic higher-order cycloadditions with ketenes and by light promotion. This dataset is uploaded for archiving purposes. </p>
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OpenNeuro
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