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International Letters of Chemistry, Physics and Astronomy
Volume 38
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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.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 38)
Pages:
26-34
DOI:
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:
Sep 2014
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