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43 results for “cyanide”
Sublimation and infrared spectral properties of ammonium cyanide
<p>Data from</p> <p>Perry A. Gerakines, Yukiko Y. Yarnall, Reggie L. Hudson,<br>Sublimation and infrared spectral properties of ammonium cyanide,<br>Icarus,<br>Volume 413,<br>2024,<br>116007,<br>ISSN 0019-1035,<br>https://doi.org/10.1016/j.icarus.2024.116007.<br>(https://www.sciencedirect.com/science/article/pii/S0019103524000654)<br>Abstract: The ammonium ion (NH4+) has been suggested to be present in interstellar ices and has been observed on the surfaces of planetary bodies using infrared (IR) spectroscopy as the primary means of identification. Evidence for several ammonium salts has also been found in the dust and surface ices of comet 67P/Churyumov-Gerasimenko. Here we present a laboratory study of ammonium cyanide (NH4CN) and report on several properties of this compound, measured with higher accuracy than in previous reports, including its IR band strengths and optical constants for use in quantifying its abundance in interstellar and planetary ices. We also report the first measurements since 1882 of NH4CN vapor pressures, sublimation fluxes, and sublimation enthalpy measured at temperatures relevant to subliming cometary ices (134–155 K). The density and refractive index of NH4CN at 125 K and the sublimation enthalpy and vapor pressures of NH3 at ~100 K are also reported.</p> <p><br>Keywords: Ices; IR spectroscopy; Comets; Infrared observations</p> <p>This work was funded by the NASA Astrophysics Research and Analysis (APRA) and Planetary Data Archiving, Restoration, and Tools (PDART) Programs, as well as NASA's Planetary Science Division Internal Scientist Funding Program through the Fundamental Laboratory Research (FLaRe) work package at the NASA Goddard Space Flight Center.</p>
Raw Data for the Article "Cyclopentadienone triisocyanide iron complexes: general synthesis and crystal structures of tris(2,6-dimethylphenyl isocyanide)(η4-tetraphenylcyclopentadienone)iron and tris(naphthalen-2-yl isocyanide)(η4-tetraphenylcyclopentadienone)iron acetone hemisolvate"
<p>This data set contains the raw data (NMR, HRMS, Elemental analysis) for the article "Cyclo­penta­dienone triisocyanide iron complexes: general synthesis and crystal structures of tris­­(2,6-di­methyl­phenyl isocyanide)(η<sup>4</sup>-tetra­phenyl­cyclo­penta­dienone)iron and tris­­(naphthalen-2-yl iso­cyanide)(η<sup>4</sup>-tetra­phenyl­cyclo­penta­dienone)iron acetone hemisolvate" published in <em>Acta Crystallographica Section E: Crystallographic Communications</em>, DOI:</p> <p><a href="https://doi.org/10.1107/S205698902300498X">https://doi.org/10.1107/S205698902300498X</a></p>
Supporting Information for Gas-phase formation of interstellar nucleobases from dehydrogenated radicals of formamide and vinyl cyanide
<p>Supporting Information for Gas-phase formation of interstellar nucleobases from dehydrogenated radicals of formamide and vinyl cyanide, including:</p> <p>1. Comparison between results obtained using M06 and MP2 methods.</p> <p>2. Energy diagrams of the reaction for transforming the reactants via H migration.</p> <p>3. Atomic coordinates data.</p>
Mechanisms of the reaction of elemental sulfur and polysulfides with cyanide and phosphines
<p>Gaussian 16 output files for all computed structures for "<strong>Mechanisms of the reaction of elemental sulfur and polysulfides with cyanide and phosphines</strong>".</p> <p><em>Chemistry - A European Journal, <strong>2023</strong>, </em>e202203906. DOI: 10.1002/chem.202203906</p>
Variable expression of cyanide detoxification and tolerance genes in cyanogenic and acyanogenic white clover (Trifolium repens L.)
<p><strong>Premise of the study:</strong> β-cyanoalanine synthase (β-CAS) and alternative oxidase (AOX) play important roles in the ability of plants to detoxify and tolerate hydrogen cyanide (HCN) stress. These functions are critical for all plants, as HCN is produced at low levels during basic metabolic processes, but are likely to be especially important in cyanogenic species, which release high levels of HCN following tissue damage. However, their expression has not been examined in cyanogenic species, nor has it been compared between cyanogenic and acyanogenic genotypes within a species.</p> <p><strong>Methods:</strong> We used a natural polymorphism for cyanogenesis in white clover to examine β-CAS and Aox gene expression in relation to cyanogenesis-associated HCN exposure. We identified all β-CAS and Aox gene copies present in the genome, including members of the <em>Aox1, Aox2a</em> and <em>Aox2d </em>subfamilies previously reported in legumes. Expression levels were compared between cyanogenic and acyanogenic genotypes, and under conditions of leaf tissue damage compared to undamaged tissue. </p> <p><strong>Key results:</strong> Results indicate that β-CAS and Aox2a expression are differentially elevated in cyanogenic genotypes, and that tissue damage is not required to induce this increased expression. <em>Aox2d</em>, in contrast, appears to be upregulated as a generalized wounding response.</p> <p><strong>Conclusions:</strong> These findings suggest a heightened constitutive role for both HCN detoxification (via elevated β-CAS expression) and HCN-toxicity mitigation (via elevated <em>Aox2a </em>expression) in plants that are capable of cyanogenesis. As such, freezing-induced cyanide autotoxicity is unlikely to be the primary selective factor in the evolution of climate-associated cyanogenesis clines. </p>
Potential energy surfaces and rovibrational line lists for thioformyl cyanide
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thioformyl cyanide (HCSCN) and its fully deuterated isotopologue. Rovibrational line list (ASCII) for HCSCN obtained from RVCI calculations. Data refer to the publication <em>Thioformyl cyanide, HC(S)CN, revisited: Accurate rovibrational simulations for a molecule observed in interstellar clouds </em>(http://dx.doi.org/10.1080/00268976.2023.2262059)<em>.</em></p>
Protonated hydrogen cyanide as a tracer of pristine molecular gas
<p>The data cubes used in<a href="https://www.aanda.org/articles/aa/full_html/2023/11/aa47409-23/aa47409-23.html"> Gong et al., (2023), A&A, 679, A39 </a></p>
European Survey: Risk of Cyanide Poisoning in Smoke Inhalation
ClinicalTrials.gov study NCT01386788. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Variable expression of cyanide detoxification and tolerance genes in cyanogenic and acyanogenic white clover (Trifolium repens L.)
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Selective and sensitive dual colorimetric cyanide and fluorescent azide probe
<p>IR-780 is aheptamethine cyanine dye that exhibits strong absorbance in the near infrared region. Herein, we are reporting the use of IR-780 dye as a dual sensor for chromogenic detection of cyanide and fluorogenic sensing of azide in acetonitrile. Cyanide causes instant, dramatic color change of the dye solution from green to yellow, in addition to dramatic spectral changes in the UV-Vis spectrum. Interaction of cyanide with the dye caused a dramatic decrease in the intensity of the strong absorption band at 780 nm and a concomitant appearance of a band at 435nm. Other monovalent ions including fluoride, chloride, bromide, iodide, dihydrogen phosphate, thiocyanate, and acetate caused no significant color or spectral changes. UV-Vis studies showed that the IR-780 dyeis very sensitive and selective to cyanide. The limit of detection for cyanide in acetonitrile was 0.39 µM. Interestingly, the IR-780 dyeexhibited strong fluorescence at 535nm upon interaction with azide while its initial emission at 809 nm was quenched. Detection of cyanide and azide using IR-780was accomplished by both UV-Vis and fluorescence spectroscopy.</p>
Molecular configuration data for the reactions between radicals of formamide and vinyl cyanide
<p>The files in the folder /datafile in SuppMater.zip contain optimized atomistic configurations of the reactant (RC), the intermediate (IM), the transition state (TS) and the product (PD) of the reactions between partially dehydrogenated radicals of formamide (H2NCHO) and vinyl cyanide (H2CCHCN) for producing 1H-pyrimidin-2-one (C4H4N2O). The data are obtained by using density functional theory calculations with the M06 functional with 6-31+G(d,p)/6-311++G(d,p) basis sets as implemented in Gaussian 16 B.01. The name of these file consists of two parts separated by "_" including the ID of the reaction (defined in the manuscript), and the molecular state name. For instance, "C4-TS2.data" stands for the 2nd transition state in the reaction C4. Each file may contain one or two molecules/radicals.</p> <p>The total number of the atoms in the first molecule will be read on the first line; the corresponding Gibbs free energy (G, in a.u., with thermal free energy correction at 100 K) on the second, and the atomic type and three atomic Cartesian coordinates on the following lines. The second molecule will be read after the first one in the same format, except for that G is already given with the first molecule for the entire state (of multiple molecules). The filenames started by "Cytosine", "Uracil" and "Thymine" correspond to the reactions between C4H4N2O and amino, methyl or hydroxyl to produce cytosine, thymine or uracil, respectively.</p> <p>The file "RateCoefficient.pdf" contains the rate coefficients as a function of the temperature for the most favourable pathways for the reactions between dehydrogenated formamide and vinyl cyanide.</p>
Supporting Information for "Tetrazole-functionalized Organoboranes Exhibiting Dynamic Intramolecular N→B-Coordination and Cyanide-selective Anion Bin"
<p>Abstract: Starting from two different cyano-functionalized organoboranes, we demonstrate that 1,3-dipolar [3+2] azide-nitrile cy-cloaddition can serve to generate libraries of alkyl-tetrazole-functionalized compounds capable of intramolecular NB-Lewis adduct formation. Due to the lower basicity of tetrazoles, structures can be generated that exhibit weak and labile NB-coordination. The reaction furnishes 1- and 2-alkylated regio-isomers that exhibit different effective Lewis-acidities at the boron centers, and vary in their optical absorption and fluorescence properties. Indeed, we identified derivatives capable of selectively binding cyanide over fluoride, as confirmed by 11B NMR. This finding demonstrates the potentialities of this synthetic strategy to systematically finetune the properties of lead structures that are of interest as chemical sensors.</p> <p>Content:</p> <ul> <li>Output filed from Computational Studies</li> <li>Raw data and Analysis from Fluorescence Titrations</li> <li>Crystal data</li> <li>ESI file in .pdf format containing experimental procedures and analytical data.</li> </ul>
Supporting Information for "Tetrazole-functionalized Organoboranes Exhibiting Dynamic Intramolecular N→B-Coordination and Cyanide-selective Anion Bin"
<p>Abstract: Starting from two different cyano-functionalized organoboranes, we demonstrate that 1,3-dipolar [3+2] azide-nitrile cy-cloaddition can serve to generate libraries of alkyl-tetrazole-functionalized compounds capable of intramolecular NB-Lewis adduct formation. Due to the lower basicity of tetrazoles, structures can be generated that exhibit weak and labile NB-coordination. The reaction furnishes 1- and 2-alkylated regio-isomers that exhibit different effective Lewis-acidities at the boron centers, and vary in their optical absorption and fluorescence properties. Indeed, we identified derivatives capable of selectively binding cyanide over fluoride, as confirmed by 11B NMR. This finding demonstrates the potentialities of this synthetic strategy to systematically finetune the properties of lead structures that are of interest as chemical sensors.</p> <p>Content:</p> <ul> <li>Output files from Computational Studies</li> <li>Raw data and Analysis from Fluorescence Titrations</li> <li>Crystal data</li> <li>ESI file in .pdf format containing experimental procedures and analytical data.</li> </ul>
Cyanide Poisoning in Fire Victims
ClinicalTrials.gov study NCT00280579. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Effect of Flax in Yogurt on Blood Cyanide Levels
ClinicalTrials.gov study NCT06491095. IPD Sharing: Not stated. Countries: 1. Publications: 10.
Selective and sensitive dual colorimetric cyanide and fluorescent azide probe
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Supplementary material 1 from: Pearsons K, Mikó I, Tooker J (2017) The cyanide gland of the greenhouse millipede, Oxidus gracilis (Polydesmida: Paradoxosomatidae). Research Ideas and Outcomes 3: e12249. https://doi.org/10.3897/rio.3.e12249
Cyanide Gland Pore
Figure 3 from: Pearsons K, Mikó I, Tooker J (2017) The cyanide gland of the greenhouse millipede, Oxidus gracilis (Polydesmida: Paradoxosomatidae). Research Ideas and Outcomes 3: e12249. https://doi.org/10.3897/rio.3.e12249
Figure 3 - Top view of the juvenile millipede; the bright field in the lower flange is a gland storage chamber.
Figure 4 from: Pearsons K, Mikó I, Tooker J (2017) The cyanide gland of the greenhouse millipede, Oxidus gracilis (Polydesmida: Paradoxosomatidae). Research Ideas and Outcomes 3: e12249. https://doi.org/10.3897/rio.3.e12249
Figure 4 - Top/rotated view of the juvenile millipede. SC = storage chamber, RC = reaction chamber, MV = muscularized valve connecting the two chambers.
Figure 2 from: Pearsons K, Mikó I, Tooker J (2017) The cyanide gland of the greenhouse millipede, Oxidus gracilis (Polydesmida: Paradoxosomatidae). Research Ideas and Outcomes 3: e12249. https://doi.org/10.3897/rio.3.e12249
Figure 2 - CLSM volume rendered media file showing the cyanide gland of Oxidus gracilis (gland extract is the overexposed droplet).
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Allen Brain Atlas
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