- Tytuł:
- Potential Energy Surface (PES) scan of gas-phase L-proline
- Autorzy:
-
El Guerdaoui, A.
El Kahoui, Y.
Bourjila, M.
Tijar, R.
El Gridani, A. - Powiązania:
- https://bibliotekanauki.pl/articles/412094.pdf
- Data publikacji:
- 2014
- Wydawca:
- Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
- Tematy:
-
ab initio calculations
L-proline
density functional theory
potential energy surface - Opis:
- 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.
- Źródło:
-
International Letters of Chemistry, Physics and Astronomy; 2014, 19, 1; 26-34
2299-3843 - Pojawia się w:
- International Letters of Chemistry, Physics and Astronomy
- Dostawca treści:
- Biblioteka Nauki
Artykuł