On February 12, 2015, Motiyenko, Roman A.; Margules, Laurent; Alekseev, Eugen A.; Guillemin, Jean-Claude published an article.Safety of 2-Aminomalononitrile 4-methylbenzenesulfonate The title of the article was High-Resolution Millimeter Wave Spectroscopy and Ab Initio Calculations of Aminomalononitrile. And the article contained the following:
The HCN trimer aminomalononitrile (H2NCH(CN)2, AMN) is considered as a key compound in prebiotic chem. and a potential candidate for detection in the interstellar medium. In this view, we studied the rotational spectrum of AMN in the 120-245 GHz frequency range. The spectroscopic work was augmented by high-level ab initio calculations The calculations showed that between two existing rotamers, sym. and asym., the most stable is the asym. conformation, and it is the only conformation observed in the recorded spectra. The sym. conformation is 6.7 kJ/mol higher in energy and thus has a very low Boltzmann factor. The anal. of the rotational spectra of the A conformation has shown that the observed lines exhibit a doublet or quartet structure owing to two large-amplitude motions, C-N torsion and amino group inversion. To study the large-amplitude motions in detail, we calculated a two-dimensional potential energy surface and determined the barrier heights for the torsion and inversion, Vt = 12.5 kJ/mol and Vi = 19.1 kJ/mol. About 2500 assigned rotational transitions in the ground vibrational state were fitted within exptl. accuracy using the reduced axes system Hamiltonian. The set of obtained spectroscopic parameters allows accurate calculation of transition frequencies and intensities for an astrophys. search of AMN. The experimental process involved the reaction of 2-Aminomalononitrile 4-methylbenzenesulfonate(cas: 5098-14-6).Safety of 2-Aminomalononitrile 4-methylbenzenesulfonate
The Article related to aminomalononitrile millimeter wave spectroscopy ab initio, Physical Organic Chemistry: Absorption, Emission, Reflection, and Scattering Spectra (Ultraviolet and Visible, Infrared and Fourier Transform Infrared, Raman, Microwave, Photoelectron, Fluorescence, Phosphorescence, etc.) and other aspects.Safety of 2-Aminomalononitrile 4-methylbenzenesulfonate
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts