Potential energy profiles for the N+HOCO reaction and products of the chemically activated reactions N+HOCO and H+HOCO

Dibble, Theodore S.; Zeng, Yue

doi:10.1016/j.cplett.2010.06.075

Cited by 10 publications

(12 citation statements)

References 17 publications

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“…We introduce the s-O...CO van der Waals complex and HOCO in the model. We performed DFT calculations showing that HOCO reacts with H atoms without a barrier, producing formic acid (HCOOH) or H 2 + CO 2 through direct H atom abstraction (in good agreement with Yu & Francisco 2008;Dibble & Zeng 2010). In their H 2 O-CO ice photodissociation study, Arasa et al (2013) calculated that most of the OH is relaxed, 3% of OH radicals lead to HOCO formation and only 0.036% lead to CO 2 + H formation.…”

Section: Chemistrysupporting

confidence: 68%

Modelling complex organic molecules in dense regions: Eley–Rideal and complex induced reaction

Ruaud

Loison

Hickson

et al. 2015

Monthly Notices of the Royal Astronomical Society

155

210

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Recent observations have revealed the existence of Complex Organic Molecules (COMs) in cold dense cores and prestellar cores. The presence of these molecules in such cold conditions is not well understood and remains a matter of debate since the previously proposed "warmup" scenario cannot explain these observations. In this article, we study the effect of EleyRideal and complex induced reaction mechanisms of gas-phase carbon atoms with the main ice components of dust grains on the formation of COMs in cold and dense regions. Based on recent experiments we use a low value for the chemical desorption efficiency (which was previously invoked to explain the observed COM abundances). We show that our introduced mechanisms are efficient enough to produce a large amount of complex organic molecules in the gas-phase at temperatures as low as 10K.

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Section: Chemistrysupporting

confidence: 68%

Modelling complex organic molecules in dense regions: Eley–Rideal and complex induced reaction

Ruaud

Loison

Hickson

et al. 2015

Monthly Notices of the Royal Astronomical Society

155

210

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“…Compounds III and IV may be formed according to the strongly exergonic NO(X 2 Π) + HCO(X 2 A′) (−2.35 eV) and N( 4 S) + HOCO(X 2 A′) (−2.32 eV) reactions, respectively. It is worth noting that some of the reactions cited above may also occur in the atmosphere or in combustion reactions, especially those involving HCN. ,,,,,,, …”

Section: Identification Of Hcno2 In the Laboratory And In Atmospheric...mentioning

confidence: 99%

Theoretical Characterization of the Structure and Spectroscopy of HCNO₂ Isomers and Applications

et al. 2020

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We carried out a theoretical, fully ab initio, investigation of the stable forms of the [H,C,N,O,O] pentatomic molecular system, whose isomers are involved in fundamental combustion and atmospheric processes and are of potential interest for astrophysics. By adopting the MP2 and CCSD(T) electronic structure methods, combined with extrapolations to the complete basis set (CBS) limit, we characterized 20 low-energy isomers, excluding weak van der Waals complexes. For these molecules, we determined a set of geometrical parameters, relative energies, anharmonic vibrational frequencies, IR intensities, and fragmentation/formation energies from various atomic and/or molecular fragments. We discuss the relevance of the present findings for the search of new molecular species in astrophysical and atmospheric media and give suggestions for their possible detection in laboratory experiments. The set of data provided by the present work should facilitate the identification of these species from their gas-phase and low-temperature solid matrix spectra, whenever measured.

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“…[35,42] A particular reactive derivative is super electrophilic difluorovinylidene that inserts into methane and dihydrogen at 20-40 K. [43][44][45][46][47][48][49] We here report for the first time the reaction of a borylnitrene with CO 2 and show that this results in an 1,2oxaziridin-3-one derivative. [50] These are the smallest possible cyclic carbamates, which were suggested as reactive intermediates [51][52][53][54][55][56][57] and have been studied computationally before, [58][59][60][61] but never could be isolated.…”

mentioning

confidence: 99%

“…We here report for the first time the reaction of a borylnitrene with CO 2 and show that this results in an 1,2‐oxaziridin‐3‐one derivative. [50] These are the smallest possible cyclic carbamates, which were suggested as reactive intermediates[ 51 , 52 , 53 , 54 , 55 , 56 , 57 ] and have been studied computationally before,[ 58 , 59 , 60 , 61 ] but never could be isolated.…”

mentioning

confidence: 99%

The Reaction of CO₂ with a Borylnitrene: Formation of an 3‐Oxaziridinone

2021

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The reaction of a borylnitrene with carbon dioxide is studied under cryogenic matrix isolation conditions. Photogenerated CatBN (Cat=catecholato) reacts with CO2 under formation of the cycloaddition product CatBNCO2, a 3‐oxaziridinone derivative, after photoexcitation (>550 nm). The product shows Fermi resonances between the CO stretching and ring deformation modes that cause unusual 13C and 18O isotopic shifts. A computational analysis of the 3‐oxaziridinone shows this cyclic carbamate to be less strained than an α‐lactone or an α‐lactame.

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Potential energy profiles for the N+HOCO reaction and products of the chemically activated reactions N+HOCO and H+HOCO

Cited by 10 publications

References 17 publications

Modelling complex organic molecules in dense regions: Eley–Rideal and complex induced reaction

Modelling complex organic molecules in dense regions: Eley–Rideal and complex induced reaction

Theoretical Characterization of the Structure and Spectroscopy of HCNO₂ Isomers and Applications

The Reaction of CO₂ with a Borylnitrene: Formation of an 3‐Oxaziridinone

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Potential energy profiles for the N+HOCO reaction and products of the chemically activated reactions N+HOCO and H+HOCO

Cited by 10 publications

References 17 publications

Modelling complex organic molecules in dense regions: Eley–Rideal and complex induced reaction

Modelling complex organic molecules in dense regions: Eley–Rideal and complex induced reaction

Theoretical Characterization of the Structure and Spectroscopy of HCNO2 Isomers and Applications

The Reaction of CO2 with a Borylnitrene: Formation of an 3‐Oxaziridinone

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Product

Resources

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Theoretical Characterization of the Structure and Spectroscopy of HCNO₂ Isomers and Applications

The Reaction of CO₂ with a Borylnitrene: Formation of an 3‐Oxaziridinone