Anouar el Guerdaoui, Yassine el Kahoui, Malika Bourjila, Rachida Tijar, Abderrahman el Gridani, Potential Energy Surface (PES) Scan of Gas-Phase L-Proline, Volume 38, International Letters of Chemistry, Physics and Astronomy (Volume 38)
https://www.scipress.com/ILCPA.38.26
Abstract:
    We performed here a systematic ab initio calculations on neutral gas-phase L-proline. A total of 8 local minima were located by geometry optimization of the trial structures using density functional theory (DFT) with B3LYP three parameter hybrid potential coupled with the 6-31G)d( basis set. The absolute minimum obtained will be subject to a rigid potential energy surface (PES) scan by rotating its carboxylic group using the same method with more accurate basis set B3LYP/6-311++G(d,p), to get a deeper idea about its conformational stability. The main aim of the present work was the study of the rigidity of the L-proline structure and the puckering of its pyrrolidine ring.
Keywords:
    <i>Ab Initio</i> Calculations, Density Functional Theory, L-Proline, Potential Energy Surface