Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl |
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Authors: | Maria A Alvarez Edgardo J Saavedra Mónica S Olivella Fernando D Suvire Miguel A Zamora and Ricardo D Enriz |
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Institution: | (1) Institute of Chemical Technology and Engineering, Poznan University of Technology, Pl. M. Sklodowskiej-Curie 2, 60–965 Poznan, Poland; |
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Abstract: | The multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated
at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The equilibrium structures, their
relative stability, and the Transition State (TS) structures involved in the conformational interconversion pathways were
analyzed. Aug-cc-pVTZ//B3LYP/6-311++G(d,p) and MP2/6-31G(d)//B3LYP/6-311++G(d,p) single point calculations predict a symmetric
cis-cis-cis crown conformation as the energetically preferred form for this compound, which is in agreement with the experimental data.
The conformational interconversion between the global minimum and the twist form requires 20.88 kcal mol-1 at the MP2/6-31G(d)//B3LYP/6-311++G(d,p)
level of theory. Our results allow us to form a concise idea about the internal intricacies of the PEHSs of this cyclic tripeptide,
describing the conformations as well as the conformational interconversion processes in this hypersurface. In addition, a
comparative analysis between the conformational behaviors of cyclotrisarcosyl with that previously reported for cyclotriglycine
was carried out |
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Keywords: | |
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