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Abstract <p>Formamide (HCONH<sub>2</sub>) is a pivotal prebiotic molecule, serving as a precursor for the abiotic synthesis of nucleobases. Despite its detection across diverse astrophysical environments, its specific reaction pathways within complex interstellar ices have remained poorly constrained. Here, we report a computational study on the formation of structural isomers of glycine from the radical-radical recombination of formamide and methanol (CH<sub>3</sub>OH)—abundant interstellar ice constituents—as a potential pathway for synthesizing C<sub>2</sub>H<sub>5</sub>NO<sub>2</sub> isomers. We identify four distinct C<sub>2</sub>H<sub>5</sub>NO<sub>2</sub> isomers resulting from the barrierless recombination of primary radicals generated upon radiolysis: the carbamoyl (•<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\( {\kern 1pt} {\text{CON}}{{{\text{H}}}_{2}}\)</EquationSource> <!--AstEng2670036Batrakova-m1--> </InlineEquation>), formamid-N-yl (<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\({\text{HCONH}}{\kern 1pt} \)</EquationSource> <!--AstEng2670036Batrakova-m2--> </InlineEquation>•), methoxy (<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\({\text{C}}{{{\text{H}}}_{{\text{3}}}}{\text{O}}{\kern 1pt} \)</EquationSource> <!--AstEng2670036Batrakova-m3--> </InlineEquation>•), and hydroxymethyl (•<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\( {\kern 1pt} {\text{C}}{{{\text{H}}}_{{\text{2}}}}{\text{OH}}\)</EquationSource> <!--AstEng2670036Batrakova-m4--> </InlineEquation>) radicals. Utilizing high-accuracy composite method (CBS-QB3) calculations and a novel automated conformational analysis algorithm, we determine their relative stabilities and precise adiabatic ionization energies (AIEs). Our results establish methyl carbamate as the most thermodynamically stable product.</p>

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Theoretical Study of the Reaction Products of Formamide with Methanol in the Interstellar Medium

  • 期刊论文

  • 发表日期：

    2026年2月1日

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  • E. A. Batrakova,
  • S. O. Tuchin,
  • I. O. Antonov,
  • V. N. Azyazov

摘要

Abstract

Formamide (HCONH2) is a pivotal prebiotic molecule, serving as a precursor for the abiotic synthesis of nucleobases. Despite its detection across diverse astrophysical environments, its specific reaction pathways within complex interstellar ices have remained poorly constrained. Here, we report a computational study on the formation of structural isomers of glycine from the radical-radical recombination of formamide and methanol (CH3OH)—abundant interstellar ice constituents—as a potential pathway for synthesizing C2H5NO2 isomers. We identify four distinct C2H5NO2 isomers resulting from the barrierless recombination of primary radicals generated upon radiolysis: the carbamoyl (• \( {\kern 1pt} {\text{CON}}{{{\text{H}}}_{2}}\) ), formamid-N-yl ( \({\text{HCONH}}{\kern 1pt} \) •), methoxy ( \({\text{C}}{{{\text{H}}}_{{\text{3}}}}{\text{O}}{\kern 1pt} \) •), and hydroxymethyl (• \( {\kern 1pt} {\text{C}}{{{\text{H}}}_{{\text{2}}}}{\text{OH}}\) ) radicals. Utilizing high-accuracy composite method (CBS-QB3) calculations and a novel automated conformational analysis algorithm, we determine their relative stabilities and precise adiabatic ionization energies (AIEs). Our results establish methyl carbamate as the most thermodynamically stable product.