Zobrazeno 1 - 10 of 262 pro vyhledávání: '"Propynal"'
1
Ethynylhydroxycarbene (H–C≡C–C̈–OH)
Autor: André K. Eckhardt, Marcel Ruth, Peter R. Schreiner, Bastian Bernhardt
Publikováno v: Journal of the American Chemical Society. 143:3741-3746
The species on the C3H2O potential energy surface have long been known to play a vital role in extraterrestrial chemistry. Here we report on the hitherto uncharacterized isomer ethynylhydroxycarbene (H-C≡C-C-OH, 1) generated by high-vacuum flash py
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f5092418cf982d4733e26302e2793fb8
https://doi.org/10.1021/jacs.1c00897
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2
On the interaction of propynal with HNO, HF, HCl, H2O, CH3OH, and NH3: Red- and blue-shifting hydrogen bonds and tetrel bonds
Autor: Alfred Karpfen
Publikováno v: Computational and Theoretical Chemistry. 1160:1-13
The potential energy surfaces of the complexes of propynal, (propiolaldehyde, propargyl aldehyde, HCCCOH), with a series of small molecules (HNO, HF, HCl, H2O, CH3OH, and NH3) have been investigated theoretically at the MP2 and CCSD(T) levels using s
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::36d71d1baf5aabd84cbdfa7f6c9b755f
https://doi.org/10.1016/j.comptc.2019.05.010
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3
Submillimeter-wave spectroscopy and the radio-astronomical investigation of propynethial (HC≡CCHS)
Autor: Brett A. McGuire, Corey J. Evans, Laurent Margulès, Roman A. Motiyenko, Donald McNaughton, Andy Wong, A. Remijan, Jean-Claude Guillemin
Publikováno v: Astronomy and Astrophysics-A&A
Astronomy and Astrophysics-A&A, EDP Sciences, 2020, 642, pp.A206. ⟨10.1051/0004-6361/202038230⟩
Astronomy and Astrophysics-A&A, 2020, 642, pp.A206. ⟨10.1051/0004-6361/202038230⟩
Context. The majority of sulfur-containing molecules detected in the interstellar medium (ISM) are analogs of oxygen-containing compounds. Propynal was detected in the ISM in 1988, hence propynethial, its sulfur derivative, is a good target for an IS
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::313fab06f7e00cd55b0a3801137b7fdb
https://hal.archives-ouvertes.fr/hal-03207072
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5
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
Autor: Denis Jacquemin, Anthony Scemama, Martial Boggio-Pasqua, Filippo Lipparini, Pierre-François Loos
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (3), pp.1711-1741. ⟨10.1021/acs.jctc.9b01216⟩
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27 molecules encompa
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07b4cdacd8d59554ec57f5441653fe72
https://hal.archives-ouvertes.fr/hal-02403471/document
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6
Propynal, an interstellar molecule with an exceptionally strong C $\equiv$ C infrared band – laboratory infrared data and applications
Autor: Perry A. Gerakines, Reggie L. Hudson
Publikováno v: Monthly Notices of the Royal Astronomical Society. 482:4009-4017
Isomers with the formula C3H2O have intrigued and puzzled astronomers and astrochemists for many years, with propynal and cyclopropenone, but not propadienone, known to be interstellar. However, there is a severe lack of laboratory spectra of the sol
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0f4c932375f3de7b414ff35a5e859c95
https://doi.org/10.1093/mnras/sty2821
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7
Stabilization and activation of unstable propynal in the zeolite nanospace and its application to addition reactions
Autor: Yuta Igura, Makoto Onaka, Yoichi Masui, Daijiro Hayashi
Publikováno v: Catalysis Science & Technology. 7:4422-4430
Propynal (HCC–CHO), having both a CC triple bond and a formyl group in a molecule, is a promising building block but its labile property to easily polymerize often narrows its application for organic synthesis. In a similar way to unstable molecule
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f981a60b30741a1e03bb36d455451b01
https://doi.org/10.1039/c7cy01161j
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8
Photoionization and dissociative photoionization of propynal in the gas phase: theory and experiment
Autor: Zied Gouid, Jean-Claude Guillemin, Mohammad Esmaïl Alikhani, Imene Derbali, Marie-Claire Gazeau, Majdi Hochlaf, Helgi Rafn Hrodmarsson, Emilie-Laure Zins, Martin Schwell
Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (26), pp.14053-14062. ⟨10.1039/C8CP06751A⟩
Physical Chemistry Chemical Physics, 2019, 21 (26), pp.14053-14062. ⟨10.1039/C8CP06751A⟩
SUM 2019 "Colloque des Utilisateurs de SOLEIL"
SUM 2019 "Colloque des Utilisateurs de SOLEIL", Jan 2019, Gif-sur-Yvette, France
International audience; Propynal (HCCCHO) is a complex organic compound (COM) of astrochemical and astrobiological interest. We present a combined theoretical and experimental investigation on the single photon ionization of gas-phase propynal, in th
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e3f50100651d722209af4ee58903e09
https://hal-univ-rennes1.archives-ouvertes.fr/hal-02095692/document
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9
The formation of interstellar organic molecules: H2C3O a DFT and ELF theoretical study
Autor: Hamza El Hadki, Oum Keltoum Kabbaj, María Luisa Senent, Khadija Marakchi, Zouhair Lakbaibi, Mohammed Salah, Najia Komiha
Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname
Mediterranean Journal of Chemistry, Vol 9, Iss 3, Pp 175-189 (2019)
15 pags., 12 figs., 9 tabs., 1 app.
This quantum study at B3LYP/6-311 ++ G (d, p) with ELF analysis were performed in order to understand the formation of propynal and cyclopropenone, two molecules detected in the interstellar medium. The format
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34970d53dac2182a3a1b3d565d85e957
http://hdl.handle.net/10261/208741
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10
The sulphur saga in TMC-1: Discovery of HCSCN and HCSCCH
Autor: Nuria Marcelino, Carlos Cabezas, Marcelino Agúndez, José Cernicharo, P. de Vicente, Belén Tercero, Yasuki Endo, Juan R. Pardo
Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname
Astron Astrophys
8 pags., 8 figs., 5 tabs.
We report the detection, for the first time in space, of cyano thioformaldehyde (HCSCN) and propynethial (HCSCCH) towards the starless core TMC-1. Cyano thioformaldehyde presents a series of prominent a- and b-type line
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::66d18517735625a0b8d9637532a71bd3
https://doi.org/10.1051/0004-6361/202141297
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