On the formation of propylene oxide from propylene in space: gas-phase reactions

Bodo, Enrico; Bovolenta, Giulia; Simha, Chloe; Spezia, Riccardo

doi:10.1007/s00214-019-2485-3

Cited by 7 publications

(4 citation statements)

References 59 publications

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“…We have explored and presented a rather long list of possible gas-phase reactions whose outcome is either hydroxylamine or its cation. Hydroxylamine is an important pre-biotic molecule, together with molecules such as urea, ethanolaminem, and propylene oxide [ 35 ] (the only chiral molecule of the batch), whose detection shows how interstellar medium chemistry can bear a complex oxygen–nitrogen chemistry that is the necessary prelude to biochemistry [ 10 ].…”

Section: Discussionmentioning

confidence: 99%

About the Formation of NH2OH+ from Gas Phase Reactions under Astrochemical Conditions

2023

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We present here an analysis of several possible reactive pathways toward the formation of hydroxylamine under astrochemical conditions. The analysis is based on ab initio quantum chemistry calculations. Twenty-one bimolecular ion–molecule reactions have been studied and their thermodynamics presented. Only one of these reactions is a viable direct route to hydroxylamine. We conclude that the contribution of gas-phase chemistry to hydroxylamine formation is probably negligible when compared to its formation via surface grain chemistry. However, we have found several plausible gas-phase reactions whose outcome is the hydroxylamine cation.

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Section: Discussionmentioning

confidence: 99%

About the Formation of NH2OH+ from Gas Phase Reactions under Astrochemical Conditions

2023

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“…Here, we report the ability of quantum chemistry in correctly describing the different reaction products of N 2 + CH + 3 . In Table A.1, we report the energies obtained by the coupled-cluster (CC) theory and a DFT functional (B2PLYP-D3 which was used in recent works in astrochemistry with good performances (Bodo et al 2019;Skouteris et al 2018)): they largely differ and, in particular, the DFT overestimates products stabilization. In fact, the DFT overestimates the entrance channel.…”

Section: Appendix A: Benchmark Of Quantum Chemistry Calculationsmentioning

confidence: 99%

A missing link in the nitrogen-rich organic chain on Titan

Carrasco

Bourgalais

Vettier

et al. 2022

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Context. The chemical building blocks of life contain a large proportion of nitrogen, an essential element. Titan, the largest moon of Saturn, with its dense atmosphere of molecular nitrogen and methane, offers an exceptional opportunity to explore how this element is incorporated into carbon chains through atmospheric chemistry in our Solar System. A brownish dense haze is consistently produced in the atmosphere and accumulates on the surface on the moon. This solid material is nitrogen-rich and may contain prebiotic molecules carrying nitrogen. Aims. To date, our knowledge of the processes leading to the incorporation of nitrogen into organic chains has been rather limited. In the present work, we investigate the formation of nitrogen-bearing ions in an experiment simulating Titan’s upper atmosphere, with strong implications for the incorporation of nitrogen into organic matter on Titan. Methods. By combining experiments and theoretical calculations, we show that the abundant N2+ ion, produced at high altitude by extreme-ultraviolet solar radiation, is able to form nitrogen-rich organic species. Results. An unexpected and important formation of CH3N2+ and CH2N2+ diazo-ions is experimentally observed when exposing a gas mixture composed of molecular nitrogen and methane to extreme-ultraviolet radiation. Our theoretical calculations show that these diazo-ions are mainly produced by the reaction of N2+ with CH3 radicals. These small nitrogen-rich diazo-ions, with a N/C ratio of two, appear to be a missing link that could explain the high nitrogen content in Titan’s organic matter. More generally, this work highlights the importance of reactions between ions and radicals, which have rarely been studied thus far, opening up new perspectives in astrochemistry.

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“…Furthermore, the singlet complex 1 [VC-O] would require a further energetic stabilization by photon emission or even from the environment. A similar process was studied in the reaction of propylene and O ( 3 P), which led to propanal instead of the targeted propylene oxide (Bodo et al 2019).…”

Section: Appendix A: Complementary Tablesmentioning

confidence: 99%

Formation of interstellar cyanoacetamide: a rotational and computational study

Sanz-Novo

León²,

Alonso³

et al. 2020

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Context. Cyanoacetamide is a branched chain-CN bearing molecule that is also an amide derivative target molecule in the interstellar medium. Aims. The aim of our investigation is to analyze the feasibility of a plausible formation process of protonated cyanoacetamide under interstellar conditions and to provide direct experimental frequencies of the ground vibrational state of the neutral form in the microwave region in order to enable its eventual identification in the interstellar medium. Methods. We used high-level theoretical computations to study the formation process of protonated cyanoacetamide. Furthermore, we employed a high-resolution laser-ablation molecular beam Fourier transform spectroscopic technique to measure the frequencies of the neutral form. Results. We report the first rotational characterization of cyanoacetamide, and a precise set of the relevant rotational spectroscopic constants have been determined as a first step to identifying the molecule in the interstellar medium. We fully explored the potential energy surface to study a gas-phase reaction on the formation process of protonated cyanoacetamide. We found that an exothermic process with no net activation barrier is initiated by the high-energy isomer of protonated hydroxylamine, which leads to protonated cyanoacetamide.

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On the formation of propylene oxide from propylene in space: gas-phase reactions

Cited by 7 publications

References 59 publications

About the Formation of NH2OH+ from Gas Phase Reactions under Astrochemical Conditions

About the Formation of NH2OH+ from Gas Phase Reactions under Astrochemical Conditions

A missing link in the nitrogen-rich organic chain on Titan

Formation of interstellar cyanoacetamide: a rotational and computational study

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