1. Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection.
- Author
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Alessio Melli, Mattia Melosso, Nicola Tasinato, Giulio Bosi, Lorenzo Spada, Julien Bloino, Marco Mendolicchio, Luca Dore, Vincenzo Barone, and Cristina Puzzarini
- Subjects
INTERSTELLAR medium ,MOLECULAR structure ,DENSITY functional theory ,AMINO acids ,NEAR infrared spectroscopy - Abstract
Ethanimine, a possible precursor of amino acids, is considered an important prebiotic molecule and thus may play important roles in the formation of biological building blocks in the interstellar medium. In addition, its identification in Titan’s atmosphere would be important for understanding the abiotic synthesis of organic species. An accurate computational characterization of the molecular structure, energetics, and spectroscopic properties of the E and Z isomers of ethanimine, CH
3 CHNH, has been carried out by means of a composite scheme based on coupled-cluster techniques, which also account for extrapolation to the complete basis-set limit and core-valence correlation correction, combined with density functional theory for the treatment of vibrational anharmonic effects. By combining the computational results with new millimeter-wave measurements up to 300 GHz, the rotational spectrum of both isomers can be accurately predicted up to 500 GHz. Furthermore, our computations allowed us to revise the infrared spectrum of both E- and Z-CH3 CHNH, thus predicting all fundamental bands with high accuracy. [ABSTRACT FROM AUTHOR]- Published
- 2018
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