scholarly journals Anharmonic Vibrational Frequencies and Spectroscopic Constants for the Detection of Ethynol in Space

2021 ◽  
Vol 7 ◽  
Author(s):  
Jax D. Dallas ◽  
Brent R. Westbrook ◽  
Ryan C. Fortenberry
Keyword(s):  
Interstellar Medium ◽  
Organic Molecules ◽  
Building Blocks ◽  
Spectroscopic Constants ◽  
Simultaneous Formation ◽  
Water Ice ◽  
Molecular Building Blocks ◽  
High Level ◽  
Complex Organic ◽  
Quantum Chemical Computations

The ethynol (HCCOH) molecule has recently been shown to be present in simulated astrochemical ices possibly linking it to molecular building blocks for interstellar complex organic molecules like amino acids. The proposed reaction mechanism suggests the simultaneous formation of both ketene and ethynol from mixed carbon monoxide/water ice in simulated interstellar conditions. Rigorous anharmonic spectral data within both the IR and microwave regions are needed for possible detection of ethynol in the interstellar medium. This study provides the first such data for this molecule from high-level quantum chemical computations where experiment is currently lacking. Ethynol has a Beff comparable to, but distinct from acetonitrile at 9,652.1 MHz and three notable infrared features with two in the hydride stretching-regions and the C–C stretch at 2,212.8 cm−1. The ketene isomer has already been detected in the interstellar medium, and the possible detection of ethynol made possible by this work may lead to a deeper understanding of the proposed ice formation mechanism involving both species and how this relates to the molecular origins of life.

scholarly journals Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states

2018 ◽  
Vol 615 ◽  
pp. A176 ◽  
Author(s):  
C. Degli Esposti ◽  
L. Dore ◽  
C. Puzzarini ◽  
M. Biczysko ◽  
J. Bloino ◽  
...  
Keyword(s):  
Interstellar Medium ◽  
Organic Molecules ◽  
Coupling Constants ◽  
Spectroscopic Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Vibrational States ◽  
Important Species ◽  
Centrifugal Distortion Constants ◽  
High Level

Context. To date, several complex organic molecules have been detected in the interstellar medium, and they have been suggested as precursors of biologically important species. Propargylamine (HC ≡C−CH2−NH2) is structurally similar to a number of other organic molecules which have already been identified by radioastronomy, making it a good candidate for astrophysical detection. Aims. This work provides accurate rest frequencies of propargylamine, from the centimeter-wave to the submillimeter-wave region, useful to facilitate the detection of this molecule in the interstellar medium. Methods. An extensive laboratory study of the rotational spectrum of propargylamine has been performed using a pulsed-jet Fourier Transform Microwave (FTMW) spectrometer (7–19 GHz frequency range) and a frequency modulation microwave spectrometer (75–560 GHz). Several hundred rotational transitions of propargylamine were recorded in the ground and three lowest excited vibrational states. The experiments were supported by high-level ab initio computations, mainly employed to characterize the vibrational state structure and to predict spectroscopic parameters unknown prior to this study. Results. The measured transition frequencies yielded accurate rotational constants and the complete sets of quartic and sextic centrifugal distortion constants for propargylamine in its vibrational ground state. 14N-nuclear quadrupole coupling constants were also determined. Rotational and quartic centrifugal distortion constants were also obtained for the low-lying excited states v13 = 1 (A′), v20 = 1 (A″), and v21 = 1 (A″). The a-type Coriolis resonance which couples the v13 = 1 and v21 = 1 levels was analyzed. Conclusions. The determined spectroscopic constants allowed for the compilation of a dataset of highly accurate rest frequencies for astrophysical purposes in the millimeter and submillimeter regions with 1σ uncertainties that are smaller than 0.050 MHz, corresponding to 0.03 km s−1 at 500 GHz in radial equivalent velocity.

scholarly journals A Sustainable Improvement of ω-Bromoalkylphosphonates Synthesis to Access Novel KuQuinones

Organics ◽  
2021 ◽  
Vol 2 (2) ◽  
pp. 107-117
Author(s):  
Mattia Forchetta ◽  
Valeria Conte ◽  
Giulia Fiorani ◽  
Pierluca Galloni ◽  
Federica Sabuzi
Keyword(s):  
Metal Oxides ◽  
Phosphonic Acid ◽  
Organic Molecules ◽  
Building Blocks ◽  
Reaction Conditions ◽  
Phosphonic Acids ◽  
Sustainable Improvement ◽  
Phosphonate Esters ◽  
First Time ◽  
Complex Organic

Owing to the attractiveness of organic phosphonic acids and esters in the pharmacological field and in the functionalization of conductive metal-oxides, the research of effective synthetic protocols is pivotal. Among the others, ω-bromoalkylphosphonates are gaining particular attention because they are useful building blocks for the tailored functionalization of complex organic molecules. Hence, in this work, the optimization of Michaelis–Arbuzov reaction conditions for ω-bromoalkylphosphonates has been performed, to improve process sustainability while maintaining good yields. Synthesized ω-bromoalkylphosphonates have been successfully adopted for the synthesis of new KuQuinone phosphonate esters and, by hydrolysis, phosphonic acid KuQuinone derivatives have been obtained for the first time. Considering the high affinity with metal-oxides, KuQuinones bearing phosphonic acid terminal groups are promising candidates for biomedical and photo(electro)chemical applications.

On the formation of complex organic molecules in the interstellar medium: untangling the chemical complexity of carbon monoxide–hydrocarbon containing ice analogues exposed to ionizing radiation via a combined infrared and reflectron time-of-flight analysis

2019 ◽  
Vol 21 (31) ◽  
pp. 16949-16980 ◽  
Author(s):  
Matthew J. Abplanalp ◽  
Ralf I. Kaiser
Keyword(s):  
Carbon Monoxide ◽  
Ionizing Radiation ◽  
Interstellar Medium ◽  
Organic Molecules ◽  
Time Of Flight ◽  
Specific Detection ◽  
Chemical Complexity ◽  
Complex Organic

The isomer specific detection of complex organic molecules from irradiated carbon monoxide–hydrocarbon ices and their yields have been elucidated.

Thermal and photochemical study of CH3OH and CH3OH–O2 astrophysical ices

2020 ◽  
Vol 500 (1) ◽  
pp. 1188-1200
Author(s):  
Killian Leroux ◽  
Lahouari Krim
Keyword(s):  
Interstellar Medium ◽  
Organic Compounds ◽  
Organic Molecules ◽  
Uv Light ◽  
Hydrogen Abstraction ◽  
Insertion Reaction ◽  
Abstraction Reaction ◽  
Uv Photons ◽  
Astrophysical Ices ◽  
Complex Organic

ABSTRACT Methanol, which is one of the most abundant organic molecules in the interstellar medium, plays an important role in the complex grain surface chemistry that is believed to be a source of many organic compounds. Under energetic processing such as ultraviolet (UV) photons or cosmic rays, methanol may decompose into CH4, CO2, CO, HCO, H2CO, CH3O and CH2OH, which in turn lead to complex organic molecules such as CH3OCHO, CHOCH2OH and HOCH2CH2OH through radical recombination reactions. However, although molecular oxygen and its detection, abundance and role in the interstellar medium have been the subject of many debates, few experiments on the oxidation of organic compounds have been carried out under interstellar conditions. The present study shows the behaviour of solid methanol when treated by UV light and thermal processing in oxygen-rich environments. Methanol has been irradiated in the absence and presence of O2 at different concentrations in order to study how oxidized complex organic molecules may form and also to investigate the O-insertion reaction in the C–H bound to form methanediol HOCH2OH through a CH3OH + O(1D) solid-state reaction. The adding of O2 in the thermal and photochemical reaction of solid methanol leads to the formation of O3, H2O and HO2, in addition to three main organics, HCOOH, CHOCHO and HOCH2OH. We show that in an O2-rich environment, species such as CO, CH4, HCO, CH3OH and CHOCH2OH are oxidized into CO2, CH3OH, HC(O)OO, HOCH2OH and CHOCHO, respectively, while HCOOH might be formed through the H2CO + O(3P) → (OH + HCO)cage → HCOOH hydrogen-abstraction reaction.

scholarly journals Fullerenes in the IC 348 star cluster of the Perseus Molecular Cloud

2019 ◽  
Author(s):  
S Iglesias-Groth
Keyword(s):  
Molecular Cloud ◽  
Organic Molecules ◽  
Protoplanetary Disks ◽  
Building Blocks ◽  
Cluster Emission ◽  
Star Forming ◽  
Available Carbon ◽  
Prebiotic Molecules ◽  
Complex Organic ◽  
Early Phases

Abstract We present the detection of fullerenes C60 and C70 in the star-forming region IC 348 of the Perseus molecular cloud. Mid-IR vibrational transitions of C60 and C70 in emission are found in Spitzer IRS spectra of individual stars (LRLL 1, 2, 58), in the averaged spectrum of three other cluster stars (LRLL 21, 31 and 67) and in spectra obtained at four interstellar locations distributed across the IC 348 region. Fullerene bands appear widely distributed in this region with higher strength in the lines-of-sight of stars at the core of the cluster. Emission features consistent with three most intense bands of the C$_{60}^+$ and with one of C$_{60}^-$ are also found in several spectra, and if ascribed to these ionized species it would imply ionization fractions at 20 and 10 %, respectively. The stars under consideration host protoplanetary disks, however the spatial resolution of the spectra is not sufficient to disentangle the presence of fullerenes in them. If fullerene abundances in the cloud were representative of IC 348 protoplanetary disks, C60, the most abundant of the two species, could host ∼ 0.1 % of the total available carbon in the disks. This should encourage dedicated searches in young disks with upcoming facilities as JWST. Fullerenes provide a reservoir of pentagonal and hexagonal carbon rings which could be important as building blocks of prebiotic molecules. Accretion of these robust molecules in early phases of planet formation may contribute to the formation of complex organic molecules in young planets.

scholarly journals Enstatite (MgSiO3) and forsterite (Mg2SiO4) monomers and dimers: highly detectable infrared and radioastronomical molecular building blocks

2019 ◽  
Vol 492 (1) ◽  
pp. 276-282 ◽  
Author(s):  
E Michael Valencia ◽  
Charlie J Worth ◽  
Ryan C Fortenberry
Keyword(s):  
Small Molecules ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Dipole Moments ◽  
Quantum Chemical Study ◽  
Building Blocks ◽  
Chemical Study ◽  
High Energy ◽  
Molecular Building Blocks ◽  
High Level

ABSTRACT Isolated MgSiO3 and Mg2SiO4 molecules are shown here to exhibit bright infrared (IR) features that fall close to unattributed astronomical lines observed toward objects known to possess crystalline enstatite and forsterite, minerals of the same respective empirical formulae. These molecules are therefore tantalizing candidates for explaining the origin of such features. Furthermore, the C2v monomer minima of each formula set have dipole moments on the order of 10.0 D or larger making them desirable candidates for radioastronomical observation as enabled through rotational spectroscopic data further provided in this high-level CCSD(T)-F12/cc-pVTZ-F12 quantum chemical study. Astrophysical detection of these molecules could inform the build-up pathways for creating nanocrystals from small molecules in protoplanetary discs or could show the opposite in explaining the destruction of enstatite and forsterite minerals in supernovae events or other high-energy stellar processes. This work also shows that the lowest energy isomers for molecules containing the geologically necessary elements Mg and Si have oxygen bonded between any of the other heavier elements making oxygen the glue for pre-mineralogic chemistry.

scholarly journals Non-thermal desorption of complex organic molecules

2020 ◽  
Vol 634 ◽  
pp. A103
Author(s):  
E. Dartois ◽  
M. Chabot ◽  
A. Bacmann ◽  
P. Boduch ◽  
A. Domaracka ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Gas Phase ◽  
Organic Molecules ◽  
Solid Phase ◽  
Bulk Composition ◽  
Cosmic Ray ◽  
Water Ice ◽  
Sputtering Yield ◽  
Sputtering Yields ◽  
Complex Organic

Aims. Methanol ice is embedded in interstellar ice mantles present in dense molecular clouds. We aim to measure the sputtering efficiencies starting from different ice mantles of varying compositions experimentally, in order to evaluate their potential impact on astrochemical models. The sputtering yields of complex organic molecules is of particular interest, since few mechanisms are efficient enough to induce a significant feedback to the gas phase. Methods. We irradiated ice film mixtures made of methanol and carbon dioxide of varying ratios with swift heavy ions in the electronic sputtering regime. We monitored the evolution of the infrared spectra as well as the species released to the gas phase with a mass spectrometer. Methanol (12C) and isotopically labelled 13C-methanol were used to remove any ambiguity on the measured irradiation products. Results. The sputtering of methanol embedded in carbon dioxide ice is an efficient process leading to the ejection of intact methanol in the gas phase. We establish that when methanol is embedded in a carbon-dioxide-rich mantle exposed to cosmic rays, a significant fraction (0.2–0.3 in this work) is sputtered as intact molecules. The sputtered fraction follows the time-dependent bulk composition of the ice mantle, the latter evolving with time due to the radiolysis-induced evolution of the bulk. If methanol is embedded in a carbon dioxide ice matrix, as the analyses of the spectral shape of the CO2 bending mode observations in some lines of sight suggest, the overall methanol sputtering yield is higher than if embedded in a water ice mantle. The sputtering is increased by a factor close to the dominant ice matrix sputtering yield, which is about six times higher for pure carbon dioxide ice when compared to water ice. These experiments are further constraining the cosmic-ray-induced ice mantle sputtering mechanisms important role in the gas-phase release of complex organic molecules from the interstellar solid phase.

scholarly journals Chemical complexity in the Horsehead photodissociation region

2014 ◽  
Vol 168 ◽  
pp. 103-127 ◽  
Author(s):  
Viviana V. Guzmán ◽  
Jérôme Pety ◽  
Pierre Gratier ◽  
Javier R. Goicoechea ◽  
Maryvonne Gerin ◽  
...  
Keyword(s):  
Interstellar Medium ◽  
Gas Phase ◽  
Thermal Desorption ◽  
Organic Molecules ◽  
Dense Core ◽  
High Spectral Resolution ◽  
Complex Molecules ◽  
Chemical Complexity ◽  
Clean Environment ◽  
Complex Organic

The interstellar medium is known to be chemically complex. Organic molecules with up to 11 atoms have been detected in the interstellar medium, and are believed to be formed on the ices around dust grains. The ices can be released into the gas-phase either through thermal desorption, when a newly formed star heats the medium around it and completely evaporates the ices; or through non-thermal desorption mechanisms, such as photodesorption, when a single far-UV photon releases only a few molecules from the ices. The first mechanism dominates in hot cores, hot corinos and strongly UV-illuminated PDRs, while the second dominates in colder regions, such as low UV-field PDRs. This is the case of the Horsehead were dust temperatures are ≃20–30 K, and therefore offers a clean environment to investigate the role of photodesorption. We have carried out an unbiased spectral line survey at 3, 2 and 1mm with the IRAM-30m telescope in the Horsehead nebula, with an unprecedented combination of bandwidth, high spectral resolution and sensitivity. Two positions were observed: the warm PDR and a cold condensation shielded from the UV field (dense core), located just behind the PDR edge. We summarize our recently published results from this survey and present the first detection of the complex organic molecules HCOOH, CH2CO, CH3CHO and CH3CCH in a PDR. These species together with CH3CN present enhanced abundances in the PDR compared to the dense core. This suggests that photodesorption is an efficient mechanism to release complex molecules into the gas-phase in far-UV illuminated regions.

Extraterrestrial Molecules: Present and Future Observations from Space

1979 ◽  
Vol 47 ◽  
pp. 439-456
Author(s):  
Cristiano Batalli Cosmovici
Keyword(s):  
Interstellar Medium ◽  
Interdisciplinary Research ◽  
Organic Molecules ◽  
Space Astronomy ◽  
Cool Stars ◽  
Infrared Studies ◽  
The Galaxy ◽  
Molecular Astrophysics ◽  
Complex Organic ◽  
Atmospheric Windows

AbstractIn the last ten years Molecular Astrophysics has become an extremely interesting field of interdisciplinary research as a result of unexpected discoveries of complex organic molecules made by radioastronomy in many regions and objects of the Galaxy. Since not all molecules have detectable transitions through the atmospheric windows, the development of UV and IR space astronomy will allow us to study new important molecular transitions in the interstellar medium and in the atmospheres of cool stars and comets. In this paper the present status of molecular astrophysics will be described and special emphasis will be devoted to the importance of IR space astronomy for the future knowledge of molecular species in the interstellar medium and in the atmospheres of Carbon stars where the low temperatures are particularly, suitable for infrared studies

scholarly journals Reactivity in interstellar ice analogs: role of the structural evolution

2018 ◽  
Vol 614 ◽  
pp. A107 ◽  
Author(s):  
P. Ghesquière ◽  
A. Ivlev ◽  
J. A. Noble ◽  
P. Theulé
Keyword(s):  
Structural Changes ◽  
Organic Molecules ◽  
Structural Evolution ◽  
Bulk Water ◽  
Pore Collapse ◽  
Water Ice ◽  
Bulk Diffusivity ◽  
Diffusion Limited ◽  
Interstellar Ice ◽  
Complex Organic

Context. The synthesis of interstellar complex organic molecules in ice involves several types of reactions between molecules and/or radicals that are usually considered to be diffusion controlled. Aims. We aim to understand the coupling between diffusion and reactivity in the interstellar ice mantle using a model binary reaction in the diffusion-limited regime. Methods. We performed isothermal kinetic laboratory experiments on interstellar ice analogs at low temperatures, using the NH3:CO2:H2O model system where reactants NH3 and CO2 have a low reaction barrier and are diluted in a water-dominated ice. Results. We found that in the diffusion-limited regime, the reaction kinetics is not determined by the intrinsic bulk diffusivity of reactants. Instead, reactions are driven by structural changes evolving in amorphous water ice, such as pore collapse and crystallization. Diffusion of reactants in this case likely occurs along the surface of (tiny) cracks generated by the structural changes. Conclusions. The reactivity driven by the structural changes breaks the conventional picture of reactant molecules/radicals diffusing in a bulk water ice. This phenomenon is expected to lead to a dramatic increase in production rates of interstellar complex organic molecules in star-forming regions.

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