Potential Energy Surface (PES) Scan of Gas-Phase L-Proline
2014 ◽
Vol 38
◽
pp. 26-34
Keyword(s):
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.
2007 ◽
Vol 06
(03)
◽
pp. 549-562
1998 ◽
Vol 66
(6)
◽
pp. 409-414
◽
2000 ◽
Vol 496
(1-3)
◽
pp. 83-93
◽
1999 ◽
Vol 101
(6)
◽
pp. 388-395
◽
2018 ◽
Vol 61
(8)
◽
pp. 17
2020 ◽
Vol 494
(4)
◽
pp. 5675-5681
◽