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1 2014

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Potential Energy Surface (PES) scan of gas-phase L-proline

El Guerdaoui A., El Kahoui Y., Bourjila M., Tijar R., El Gridani A.

International Letters of Chemistry, Physics and Astronomy

2014

Vol. 19, iss. 1

26--34

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.