The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case

TL;DR

This paper demonstrates how advanced quantum-chemical calculations can accurately model the formation, structure, and spectra of ethanimine, aiding astrochemical observations and understanding interstellar chemistry.

Contribution

It provides a detailed computational analysis of ethanimine's formation, structure, and spectra, improving predictions for astronomical detection.

Findings

Reaction between NH and C₂H₅ radicals is very fast, near gas-kinetics limit.

Predicted ethanimine isomers' ratio is about 1.4, lower than astronomical observations.

Spectroscopic predictions up to 500 GHz facilitate future astronomical searches.

Abstract

The gas-phase formation and spectroscopic characteristics of ethanimine have been re-investigated as a paradigmatic case illustrating the accuracy of state-of-the-art quantum-chemical (QC) methodologies in the field of astrochemistry. According to our computations, the reaction between the amidogen, NH, and ethyl, C$_2$H$_5$, radicals is very fast, close to the gas-kinetics limit. Although the main reaction channel under conditions typical of the interstellar medium leads to methanimine and the methyl radical, the predicted amount of the two E,Z stereoisomers of ethanimine is around 10%. State-of-the-art QC and kinetic models lead to a [E-CH$_3$CHNH]/[Z-CH$_3$CHNH] ratio of ca. 1.4, slightly higher than the previous computations, but still far from the value determined from astronomical observations (ca. 3). An accurate computational characterization of the molecular structure, energetics, and spectroscopic properties of the E and Z isomers of ethanimine combined with millimeter-wave measurements up to 300 GHz, allows for predicting the rotational spectrum of both isomers up to 500 GHz, thus opening the way toward new astronomical observations.