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

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.

Ab-Initio Computational Study : The Activation Energy Changes and Steric Effects In Peptide Synthesis Of Ac-AA-NH2 and Ac-AP-NH2

“…In addition, proline has a side chain in the form of a pyrrolidine ring that connects with its amine group. The structure tends to be rigid and less flexible, this may be interesting to study and observe the effect on the geometric changes of its dipeptides products (Das & Mandal, 2014;El Guerdaoui et al, 2014;Ramaniah et al, 2011;Santos et al, 2014).…”