dc.creatorAlvarez, Maria de Los Angeles
dc.creatorSaavedra, Edgardo J.
dc.creatorOlivella, Mónica Susana
dc.creatorSuvire, Fernando Daniel
dc.creatorZamora, Miguel Angel
dc.creatorEnriz, Ricardo Daniel
dc.date.accessioned2021-09-03T15:49:50Z
dc.date.accessioned2022-10-15T07:25:41Z
dc.date.available2021-09-03T15:49:50Z
dc.date.available2022-10-15T07:25:41Z
dc.date.created2021-09-03T15:49:50Z
dc.date.issued2012-02
dc.identifierAlvarez, Maria de Los Angeles; Saavedra, Edgardo J.; Olivella, Mónica Susana; Suvire, Fernando Daniel; Zamora, Miguel Angel; et al.; Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl; Versita; Central European Journal of Chemistry; 10; 1; 2-2012; 248-255
dc.identifier1895-1066
dc.identifierhttp://hdl.handle.net/11336/139646
dc.identifier1644-3624
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4360187
dc.description.abstractThe 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.
dc.languageeng
dc.publisherVersita
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.degruyter.com/document/doi/10.2478/s11532-011-0136-1/html
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.2478/s11532-011-0136-1
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCONFORMATIONAL STUDY
dc.subjectCYCLIC TRIPEPTIDES
dc.subjectCYCLOTRISARCOSYL
dc.subjectDFT CALCULATIONS
dc.subjectPOTENTIAL ENERGY HYPERSURFACE
dc.titleTheoretical study of the conformational energy hypersurface of cyclotrisarcosyl
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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