Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations

dc.creatorTrupp, Leandro Julián
dc.creatorLaurella, Sergio Luis
dc.creatorTettamanzi, M. Cristina
dc.creatorBarja, Beatriz Carmen
dc.creatorBruttomesso, Andrea
dc.date.accessioned2019-11-13T20:12:23Z
dc.date.accessioned2022-10-15T01:56:26Z
dc.date.available2019-11-13T20:12:23Z
dc.date.available2022-10-15T01:56:26Z
dc.date.created2019-11-13T20:12:23Z
dc.date.issued2018-04
dc.identifierTrupp, Leandro Julián; Laurella, Sergio Luis; Tettamanzi, M. Cristina; Barja, Beatriz Carmen; Bruttomesso, Andrea; Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations; Elsevier Science; Journal of Molecular Structure; 1157; 4-2018; 434-443
dc.identifier0022-2860
dc.identifierhttp://hdl.handle.net/11336/88777
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4332507
dc.description.abstractHerein we describe the synthesis and conformational analysis of a Tröger's base diformanilide whose distinctive NMR spectra was fully assigned via DFT calculations. The complexity of the spectra originated by the presence of three conformers in equilibrium shows that the nuclei in each side of the molecule are sensitive to the configuration not only of the closest formamide moiety but also of the farthest one, due to long–range anisotropic effects. The temperature and the solvent polarity influence were analyzed to determine the different conformer populations and the corresponding rotational activation parameters.
dc.languageeng
dc.publisherElsevier Science
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286017315806
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.molstruc.2017.11.092
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCONFORMATIONAL ANALYSIS
dc.subjectDIFORMANILIDE
dc.subjectLINE SHAPE ANALYSIS
dc.subjectLONG-RANGE ANISOTROPY
dc.subjectNMR SPECTROSCOPY
dc.subjectTHEORETICAL CALCULATIONS
dc.subjectTRÖGER'S BASE
dc.subjectVARIABLE TEMPERATURE NMR
dc.titleLong-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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