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Updated: May 24, 2025
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Depolymerizable Olefinic Polymers Based on Fused-Ring Cyclooctene Monomers
Published on: December 16, 2022
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Methyl formate synthesis via S Acyl esterification on interstellar ice mantles
Giulia M Bovolenta1,2, Stefan Vogt-Geisse3
1Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción, Chile. giulia.bovolenta@iit.it.
Journal of Molecular Modeling
|February 28, 2025
Summary
Methyl formate (MF) formation on interstellar ice was investigated. The nucleophilic acyl substitution reaction between methanol and formic acid on amorphous solid water ice can form MF.
Area of Science:
- Astrochemistry
- Computational Chemistry
- Surface Science
Background:
- Methyl formate (MF) is observed in interstellar environments, but its formation pathway (gas-phase vs. ice-phase) remains uncertain.
- Interstellar ice mantles, primarily composed of amorphous solid water, are potential sites for molecule synthesis.
- Understanding MF formation is crucial for astrochemical models of interstellar chemistry.
Purpose of the Study:
- To investigate the synthesis of methyl formate (MF) via the nucleophilic acyl substitution (S<0xE2><0x82><0x99>Acyl) reaction.
- To explore the role of amorphous solid water as a surface catalyst for MF formation.
- To determine the feasibility of MF formation from methanol and formic acid on interstellar ice.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to model the reaction.
- Reactants (formic acid and methanol) were sampled on water clusters to explore catalytic sites and binding modes.
- Reaction mechanisms were analyzed using intrinsic reaction coordinate (IRC) energy, reaction force, and electronic flux profiles.
- Wiberg bond order derivatives were used to identify reaction events and hidden transition states.
Main Results:
- The S<0xE2><0x82><0x99>Acyl reaction between methanol and formic acid on amorphous solid water is energetically feasible.
- Specific binding configurations and catalytic sites on the water surface influence reaction efficiency.
- Analysis revealed key reaction events and transition states governing MF formation.
Conclusions:
- The study provides strong evidence for the formation of methyl formate on interstellar ice surfaces.
- Amorphous solid water acts as a catalyst, facilitating the S<0xE2><0x82><0x99>Acyl reaction between methanol and formic acid.
- These findings support the ice-phase formation of MF in interstellar environments.
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