IMIBIO-SL 20937
INSTITUTO MULTIDISCIPLINARIO DE INVESTIGACIONES BIOLOGICAS DE SAN LUIS
Unidad Ejecutora - UE
artículos
Título:
Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl
Autor/es:
M.A. ALVAREZ; E.J. SAAVEDRA; M.S. OLIVELLA; F. D. SUVIRE; M.A.ZAMORA; R. D. ENRIZ
Revista:
CENTRAL EUROPEAN JOURNAL OF CHEMISTRY
Editorial:
VERSITA
Referencias:
Lugar: Varsovia; Año: 2012 vol. 10 p. 248 - 255
ISSN:
1895-1066
Resumen:
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 © 2011 Versita Warsaw and Springer-Verlag Wien.
