Potential Energy Surface (PES) Scan of Gas-Phase L-Proline

el Guerdaoui, Anouar; el Kahoui, Yassine; Bourjila, Malika; Tijar, Rachida; el Gridani, Abderrahman

doi:10.18052/www.scipress.com/ILCPA.38.26

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Potential Energy Surface (PES) Scan of Gas-Phase L-Proline

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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.

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Periodical:

International Letters of Chemistry, Physics and Astronomy (Volume 38)

Pages:

26-34

DOI:

https://doi.org/10.18052/www.scipress.com/ILCPA.38.26

Citation:

A. el Guerdaoui et al., "Potential Energy Surface (PES) Scan of Gas-Phase L-Proline", International Letters of Chemistry, Physics and Astronomy, Vol. 38, pp. 26-34, 2014

Online since:

September 2014

Authors:

Anouar el Guerdaoui, Yassine el Kahoui, Malika Bourjila, Rachida Tijar, Abderrahman el Gridani

Keywords:

Ab Initio Calculations, Density Functional Theory, L-Proline, Potential Energy Surface

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Creative Commons Attribution 4.0 International License

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