Redondo, Pilar published the artcileAmino acetaldehyde conformers: structure and spectroscopic properties, Safety of N-Methylformamide, the main research area is amino acetaldehyde conformer spectroscopic property.
We present a computational study of the different conformers of amino acetaldehyde. This mol. is a precursor of glycine and also an isomer of the detected mols. acetaldehyde and methylformamide. In addition, a previous theor. result shows that amino acetaldehyde could be formed from the gas phase reaction of formamide with CH+5. Different computational approaches, going from d. functional theory (DFT) to coupled cluster (CC) calculations, are employed for the characterization of the amino acetaldehyde conformers. We locate four low-lying conformation on the singlet potential energy surface (PES), two with a synperiplanar arrangement of the carboxylic oxygen atom and the NH2 group, and the other two conformers with an anticlinal disposition. All levels of theory predict the conformer with a synperiplanar arrangement and the H atoms of the NH2 group pointing in the direction of the oxygen, denoted as in-sp-amino acetaldehyde, as the most stable. The viability of the interconversion processes between the four conformers in space is analyzed. Relevant spectroscopic parameters to rotational spectroscopy with ′spectroscopic′ accuracy at the composite level are reported. Vibrational frequencies and IR intensities are also computed at the CC with single and double excitations (CCSD) level including anharmonic corrections. This information could help in the exptl. characterization of amino acetaldehyde that could be considered as a good candidate mol. to be searched for in space.
Monthly Notices of the Royal Astronomical Society published new progress about Amino group. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Safety of N-Methylformamide.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics