Chopra, Geetanjali published the artcileElucidating the intermolecular hydrogen bonding interaction of proline with amides-quantum chemical calculations, Computed Properties of 123-39-7, the main research area is proline formamide hydrogen bond complex electrostatic potential stabilization energy.
The hydrogen-bonded complexes formed between proline and amides have been investigated completely by the use of computational methods such as Atoms In Mols. (AIM), Natural Bond Orbitals (NBO), and Mol. Electrostatic Surface Potential (MESP). All computations are based on structural models previously generated at wB97XD/aug-cc-pVDZ level. The amide mol. interacts with proline, in a pair of amideC=O···H-OPro and amideN-H···O=CPro hydrogen bonds (HBs), forming eight-membered ring structure in the most stable complexes. The substitution of N-Me in formamide strengthens the amideC=O···H-X (X = O, N of proline) HBs, whereas weakens the amideN-H···O/NPro and amideC-H···O/NPro HB interactions. The tendency of N-H of amide to act as HB donor is found to be far better than the N-H of amino group of proline. On the basis of vibrational frequency calculations, the red and blue shifting of proton donor fragment X-H (X = O, N, C) has also been analyzed.
Structural Chemistry published new progress about Atomic charge. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics