Anharmonic Vibrational Frequencies and Spectroscopic Constants for the Six Conformers of 1,2-Diiminoethane: A Promising Prebiotic Molecule for Astronomical Detection
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Abstract
The search for the molecular origins of life likely must go through polyimines, and this quantum chemical work shows that the anti-(E,Z)-1,2-diiminoethane molecule would be the next natural step as a detection target. This conformer exhibits a 2.78 D dipole moment and is the second-lowest-energy conformer after the nonpolar anti-(E,E) form. Additionally, the previously assigned N–H antisymmetric stretch of the lowest-energy anti-(E,E) conformer should likely be decreased in frequency to closer to 2930 cm–1. The full set of anharmonic, fundamental vibrational frequencies and spectroscopic constants of all six conformers are produced in this work and will aid in any possible, future characterization of 1,2-diiminoethane and its possible role in the buildup of prebiotic molecules where multiple C = N bonds are required.
期刊介绍：
The scope of ACS Earth and Space Chemistry includes the application of analytical, experimental and theoretical chemistry to investigate research questions relevant to the Earth and Space. The journal encompasses the highly interdisciplinary nature of research in this area, while emphasizing chemistry and chemical research tools as the unifying theme. The journal publishes broadly in the domains of high- and low-temperature geochemistry, atmospheric chemistry, marine chemistry, planetary chemistry, astrochemistry, and analytical geochemistry. ACS Earth and Space Chemistry publishes Articles, Letters, Reviews, and Features to provide flexible formats to readily communicate all aspects of research in these fields.
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