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

• Autorzy: El Guerdaoui, A. , El Kahoui, Y. , Bourjila, M. , Tijar, R. , El Gridani, A.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ab initio calculations; L-proline; density functional theory; potential energy surface

• Czasopismo: International Letters of Chemistry, Physics and Astronomy
• Rocznik: 2014
• Tom: Vol. 19, iss. 1
• Strony: 26--34
• Opis fizyczny: Bibliogr. 35 poz., wz.

Twórcy

autor

El Guerdaoui, A.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco,

autor

El Kahoui, Y.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco

autor

Bourjila, M.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco

autor

Tijar, R.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco

autor

El Gridani, A.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco

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