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

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 abs...

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Veröffentlicht in:	International letters of chemistry, physics and astronomy physics and astronomy, 2014-09, Vol.38, p.26-34
Hauptverfasser:	el Guerdaoui, Anouar, el Kahoui, Yassine, Bourjila, Malika, Tijar, Rachida, el Gridani, Abderrahman
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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