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Abstract:

Herein 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. © 2017 Elsevier B.V.

Registro:

Documento: Artículo
Título:Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations
Autor:Trupp, L.; Laurella, S.L.; Tettamanzi, M.C.; Barja, B.C.; Bruttomesso, A.C.
Filiación:DQO – UMYMFOR, FCEN, UBA, Int. Güiraldes 2160, Ciudad Universitaria, Buenos Aires, 1428, Argentina
CEQUINOR, DQ, FCE, UNLP, 47 y 115 s/n, La Plata, 1900, Argentina
Dept. of Chemistry and Biochemistry, USciences, 600 S. 43rd St., Philadelphia, PA 19104, United States
DQIAQF – INQUIMAE, FCEN, UBA, Int. Güiraldes 2160, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Dept. of Chemistry, College of Science and Technology, Temple University, 1901 N. 13th St., Philadelphia, PA 19122, United States
Palabras clave:Conformational analysis; Diformanilide; Line shape analysis; Long-range anisotropy; NMR spectroscopy; Theoretical calculations; Tröger's base; Variable temperature NMR; Anisotropy; Density functional theory; Nuclear magnetic resonance spectroscopy; Solvents; Conformational analysis; Diformanilide; Line shape analysis; Theoretical calculations; Variable-temperature NMR; Conformations
Año:2018
Volumen:1157
Página de inicio:434
Página de fin:443
DOI: http://dx.doi.org/10.1016/j.molstruc.2017.11.092
Título revista:Journal of Molecular Structure
Título revista abreviado:J. Mol. Struct.
ISSN:00222860
CODEN:JMOSB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v1157_n_p434_Trupp

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Citas:

---------- APA ----------
Trupp, L., Laurella, S.L., Tettamanzi, M.C., Barja, B.C. & Bruttomesso, A.C. (2018) . Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations. Journal of Molecular Structure, 1157, 434-443.
http://dx.doi.org/10.1016/j.molstruc.2017.11.092
---------- CHICAGO ----------
Trupp, L., Laurella, S.L., Tettamanzi, M.C., Barja, B.C., Bruttomesso, A.C. "Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations" . Journal of Molecular Structure 1157 (2018) : 434-443.
http://dx.doi.org/10.1016/j.molstruc.2017.11.092
---------- MLA ----------
Trupp, L., Laurella, S.L., Tettamanzi, M.C., Barja, B.C., Bruttomesso, A.C. "Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations" . Journal of Molecular Structure, vol. 1157, 2018, pp. 434-443.
http://dx.doi.org/10.1016/j.molstruc.2017.11.092
---------- VANCOUVER ----------
Trupp, L., Laurella, S.L., Tettamanzi, M.C., Barja, B.C., Bruttomesso, A.C. Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations. J. Mol. Struct. 2018;1157:434-443.
http://dx.doi.org/10.1016/j.molstruc.2017.11.092