Hydrogen abstraction in astrochemistry: formation of ˙CH2 CONH2 in the reaction of H atom with acetamide (CH3 CONH2 ) and photolysis of ˙CH2 CONH2 to form ketene (CH2 CO) in solid para-hydrogen

Physical Chemistry Chemical Physics : PCCP
Karolina A HaupaYuan-Pern Lee

Abstract

Acetamide (CH3CONH2) is the largest molecule containing an amide bond that has been detected in an interstellar medium; it is considered to be a precursor for complex organic molecules (COM). We utilized the advantages of a para-hydrogen (p-H2) quantum-solid matrix host to perform efficient reactions of hydrogen atoms with CH3CONH2. The H-abstraction reaction from the methyl group of CH3CONH2 to produce the 2-amino-2-oxoethyl radical, ˙CH2CONH2, was observed as the sole reaction channel in solid p-H2 at 3.3 K, consistent with theoretical predictions that this reaction has the smallest barrier among all possible channels. Our results show that the amide bond of acetamide is unaffected by hydrogen exposure, but the hydrogen abstraction activates this molecule to react with other species on its methyl site to extend its size or to include other functional groups as a first step to form COM under prebiotic or abiotic conditions. This previously neglected path should be considered in the astrochemical modeling. The photolysis of ˙CH2CONH2 at wavelengths 380-450 nm produces ketene; this step might provide a plausible mechanism to explain the anti-correlated abundance of ketene and acetamide in some astronomical observations.

References

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Jun 13, 2017·Physical Chemistry Chemical Physics : PCCP·Karolina Anna HaupaYuan-Pern Lee
Jun 28, 2019·Journal of the American Chemical Society·Karolina A HaupaYuan-Pern Lee

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Citations

Jul 16, 2021·The Journal of Physical Chemistry Letters·Anita SchneikerGyörgy Tarczay
Oct 12, 2021·Journal of Molecular Modeling·Marek FreindorfElfi Kraka

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Methods Mentioned

BETA
irradiate
irradiating

Software Mentioned

Gaussian
MOLGEN

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