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18 results for “heterocycles”
Visible light photocatalysis of 6pi-heterocyclization
<p>Photo‐mediated 6π cyclization is a valuable method for the formation of fused heterocyclic systems. Here we demonstrate that irradiation of cyclic 2‐aryloxyketones with blue LED light in the presence of an Ir<sup>III</sup> complex leads to efficient and high yielding arylation across a panoply of substrates by energy transfer. 2-Arylthioketones and 2‐arylaminoketones also cyclize effectively under these conditions. Quantum calculation demonstrates that the reaction proceeds via conrotatory ring closure in the triplet excited state. Subsequent suprafacial 1,4‐hydrogen shift and epimerization leads to the observed cis‐fused products.</p> <p>This data-set contains the output files from DFT calculations performed for this work, along with <a href="https://doi.org/10.5281/zenodo.595246">GoodVibes</a> thermochemistry outputs</p>
Porous Organic Polymers with Heterocyclic Crown Ethers for Selective Lithium-Ion Capture
<p>Abstract of the publication: Lithium is a key resource of the 21st century. Despite that, Li is traditionally mined rather than obtained from maritime brines or secondary sources such as spent energy-storage devices owing to the difficulties in Li recovery. Herein, we present a porous organic polymer capable of capturing Li ions from aqueous solutions through highly pre-organized heterocyclic crown ether-like pores in the polymer backbone. These features enable Li+ uptake capacities over 120 mg g-1 and selectivity versus highly competitive ions such as Na+, Ca2+, and Mg2+.</p> <p> </p>
Primary data for N-heterocyclic carbene switchable radical or benzyne meditated arylation of thiols using DMF/KOtBu
<p>NMR data files for the manuscript:</p> <p><br>N-heterocyclic carbene switchable radical or benzyne mediated arylation of thiols using DMF/KOtBu</p> <p> </p> <p>Consists of FID files for all diaryl sulfides presented in the manuscript. These may be opened using NMR processing software such as Topspin, Spinworks or MestReNova.</p> <p> </p>
Speciation and Structures in Pt Surface Sites Stabilized by N-Heterocyclic Carbene Ligands Revealed by DNP Enhanced Indirect-ly Detected 195Pt NMR Spectroscopic Signatures and Fingerprint Analysis
<p>Raw NMR data for the paper published under DOI: 10.1021/jacs.2c08300</p>
Self-Supported Polymeric Ruthenium Complexes as Olefin Metathesis Catalysts in Synthesis of Heterocyclic Compounds
<p>Data confirming the structure of the new compounds obtained within the project, published in <em>Catalysts</em> <strong>2022</strong>, <em>12</em>(10), 1087; <a href="https://doi.org/10.3390/catal12101087">https://doi.org/10.3390/catal12101087</a></p> <p>The research was performed within MAESTRO project and was funded by National Science Centre, Poland, grant number DEC-2019/34/A/ST4/00372.</p>
First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes
<p>N-heterocyclic carbene (NHC) iridium (III) complexes are promising for the use as blue emitters in organic light-emitting diodes. Exciton transfer between such organometallic complexes is investigated using time-dependent density functional theory calculations. Casida's equation is solved to study absorption and emission of the neutral and charged complexes using the ORCA package. The Sternheimer equation implemented in the Octopus code is extended to take into account spin-orbit coupling and is applied to investigate triplet excitations. Real-time propagation as implemented in the Octopus code is used to simulate exciton dynamics in an emitter dimer and to extract the exciton coupling via explicit integration of transition densities.</p>
Data for article "Synthesis of Four-Membered BN3 Heterocycles by the Borylation of Triazenes"
<p>This upload contains raw data (NMR, X-Ray, Elemental Analysis, Fluorescence) files for the article: </p> <p>A. A. Suleymanov, R. Scopelliti, K. Severin, </p> <p>"Synthesis of Four-Membered BN3 Heterocycles by the Borylation of Triazenes"</p> <p><em>Inorg. Chem. </em><strong>2022</strong>, DOI: 10.1021/acs.inorgchem.1c03309</p>
raw data for the article "Synthesis of Polycyclic Aminal Heterocycles via Decarboxylative Cyclisation of Dipeptide Derivatives"
<p>Raw NMR, IR and MS data for the article "Synthesis of Polycyclic Aminal Heterocycles via Decarboxylative Cyclisation of Dipeptide Derivatives" published in Chemical Communications, DOI: </p> <p><a href="https://doi.org/10.1039/D2CC00167E">https://doi.org/10.1039/D2CC00167E</a></p> <p>The number of the folders correspond to compounds numbers in the article. All details concerning conditions and equipment for measurements can be found in the supporting information of the article.</p>
Raw data files for "3D vs. turbostratic: controlling metal-organic framework dimensionality via N-heterocyclic carbene chemistry" manuscript
<p>Raw data files for a manuscript "3D vs. turbostratic: controlling metal-organic framework dimensionality via N-heterocyclic carbene chemistry" published in Chemical Science. <a href="https://doi.org/10.1039/D2SC01041K">https://doi.org/10.1039/D2SC01041K</a></p> <p>The files are organized by manuscript figure names and are in a simple text or CSV format. The headers contain the necessary information such as column designations, units, etc.</p> <p> </p> <p> </p> <p> </p>
Insights into Heterocycle Biosynthesis in the Cytotoxic Polyketide Alkaloid Janustatin A from a Plant-Associated Bacterium
<p>Data underlying the manuscript 'Insights into Heterocycle Biosynthesis in the Cytotoxic Polyketide Alkaloid Janustatin A from a Plant-Associated Bacterium' by Leopold-Messer, Chawengrum and Piel.</p> <p>The repository contains:</p> <p>Sequencing data - Genbanks files of construct designs and ab1 files from Sanger sequencing. Contains both plasmids used to construct mutants, as well as sequencing data from final mutants.</p> <p>NMR data - MestReNova files of compounds 2-4.</p> <p>HPLC-MS data - Raw data collected on Thermo-Fisher instruments for the purified compounds (1-4) and the extract of all mutants. </p> <p>EICs - extracted ion chromatograms used to analyse the metabolic differences between mutants. These data are based on the raw files.</p> <p>Bioactivity data - cytotoxicity data of compounds 1-4. </p>
Enantioselective synthesis of spirocyclic nitrogen-containing heterocycles catalyzed by an iridium-containing cytochrome
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Carbene‐Catalyzed Activation of Remote Nitrogen Atoms of (benz)imidazole‐derived aldimines for Enantioselective Synthesis of Heterocycles
<p>This folder /xyz_structures/ contains the geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper</p> <p>"Carbene‐Catalyzed Activation of Remote Nitrogen Atoms of (benz)imidazole‐derived aldimines for Enantioselective Synthesis of Heterocycles"</p> <p>citation: X. Yang, Y. Xie, J. Xu, S. Ren, B. Mondal, L. Zhou, W. Tian, X. Zhang, L. Hao, Z. Jin, Y. R. Chi, Angew. Chem. Int. Ed. 2021, 60, 7906.</p> <p>Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...</p> <p>This folder has the following structure and they correspond to the raw data in the SI:</p> <p>/DFT_optimized_structures/ </p> <p> --> contains DFT-optimized structures for the computational study of the mechanism for the reaction between intermediates IV-3b/IV-3ac and isatin substrate 2b.</p> <p>/DI-AS_analysis/ </p> <p> --> structures along the IRC pathways for Si-ts1 (in subfolder /Si-ts1/) and Re-ts1 (in subfolder /Re-ts1/) taken for distortion interaction-activation strain (DI-AS) model analysis.</p> <p> --> structures along the IRC points are named p<num>.xyz where <num> denotes number of points along the IRC from the TS; fragments results from each point are denoted p<num>_f1.xyz and p<num>_f2.xyz. For example, the first point along the IRC is named p1.xyz and its component fragments are denoted p1_f1.xyz and p2_f2.xyz.</p>
Raw data for the article "Diastereoselective Synthesis of N-Heterocycle Substituted Cyclobutanes via Michael Addition onto Cyclobutenes"
<p>Raw NMR, IR and MS data for the article "Diastereoselective Synthesis of N-Heterocycle Substituted Cyclobutanes via Michael Addition onto Cyclobutenes" published in Chemistry A European Journal, DOI: </p> <p><a href="https://doi.org/10.1002/chem.202403986">https://doi.org/10.1002/chem.202403986</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>
Unexpected Latency of Z-Stereoretentive Ruthenium Olefin Metathesis Catalysts Bearing Unsymmetrical N-heterocyclic Carbene or Cyclic(alkyl)(amino)carbene Ligands
<p>Data confirming the structure of the new compounds obtained within the project, published in <em>Organometallics</em> <strong>2023</strong>, <em>42</em>, 2453–2459; <a href="https://doi.org/10.1021/acs.organomet.2c00428">doi.org/10.1021/acs.organomet.2c00428</a></p> <p>The research was supported by the National Science Centre, Poland (OPUS grant 2019/33/B/ST4/00874).</p>
Data from: The genomic landscape of ribosomal peptides containing thiazole and oxazole heterocycles
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Prostate Cancer Screening and Dietary Heterocyclic Amines in African American Men
ClinicalTrials.gov study NCT00354497. IPD Sharing: Not stated. Countries: 1. Publications: 0.
Vegetable Intake Effect on Heterocyclic Amine Metabolism
ClinicalTrials.gov study NCT04882423. IPD Sharing: Not stated. Countries: 1. Publications: 0.
Mass Spectrometric Experimental and Theoretical Quantification of Reaction Kinetics, Thermodynamics and Diffusion of Piperazine Heterocyclics in Solution - experimental mass spectrometric dataset
<p>Experimental mass spectrometric dataset to the book chapter.</p>
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International Brain Laboratory public data
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OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.