Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations
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...
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Elsevier B.V.
2018
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| LEADER | 15727caa a22012617a 4500 | ||
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| 001 | PAPER-17014 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518204807.0 | ||
| 008 | 190410s2018 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85039746222 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a JMOSB | ||
| 100 | 1 | |a Trupp, L. | |
| 245 | 1 | 0 | |a Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations |
| 260 | |b Elsevier B.V. |c 2018 | ||
| 270 | 1 | 0 | |m Bruttomesso, A.C.; DQO – UMYMFOR, FCEN, UBA, Int. Güiraldes 2160, Ciudad UniversitariaArgentina; email: aachiocc@qo.fcen.uba.ar |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a 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. |l eng | |
| 536 | |a Detalles de la financiación: Agencia Nacional de Promoción Científica y Tecnológica, PICT 2013-2331 | ||
| 536 | |a Detalles de la financiación: Universidad de Buenos Aires, UBACyT 20020130100826 BA | ||
| 536 | |a Detalles de la financiación: This work was supported by Agencia Nacional de Promoción Científica y Tecnológica (PICT 2013-2331 to J.A.R.) and Universidad de Buenos Aires (UBACyT 20020130100826 BA to J.A.R.). Appendix A | ||
| 593 | |a DQO – UMYMFOR, FCEN, UBA, Int. Güiraldes 2160, Ciudad Universitaria, Buenos Aires, 1428, Argentina | ||
| 593 | |a CEQUINOR, DQ, FCE, UNLP, 47 y 115 s/n, La Plata, 1900, Argentina | ||
| 593 | |a Dept. of Chemistry and Biochemistry, USciences, 600 S. 43rd St., Philadelphia, PA 19104, United States | ||
| 593 | |a DQIAQF – INQUIMAE, FCEN, UBA, Int. Güiraldes 2160, Ciudad Universitaria, Buenos Aires, 1428, Argentina | ||
| 593 | |a Dept. of Chemistry, College of Science and Technology, Temple University, 1901 N. 13th St., Philadelphia, PA 19122, United States | ||
| 690 | 1 | 0 | |a CONFORMATIONAL ANALYSIS |
| 690 | 1 | 0 | |a DIFORMANILIDE |
| 690 | 1 | 0 | |a LINE SHAPE ANALYSIS |
| 690 | 1 | 0 | |a LONG-RANGE ANISOTROPY |
| 690 | 1 | 0 | |a NMR SPECTROSCOPY |
| 690 | 1 | 0 | |a THEORETICAL CALCULATIONS |
| 690 | 1 | 0 | |a TRÖGER'S BASE |
| 690 | 1 | 0 | |a VARIABLE TEMPERATURE NMR |
| 690 | 1 | 0 | |a ANISOTROPY |
| 690 | 1 | 0 | |a DENSITY FUNCTIONAL THEORY |
| 690 | 1 | 0 | |a NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY |
| 690 | 1 | 0 | |a SOLVENTS |
| 690 | 1 | 0 | |a CONFORMATIONAL ANALYSIS |
| 690 | 1 | 0 | |a DIFORMANILIDE |
| 690 | 1 | 0 | |a LINE SHAPE ANALYSIS |
| 690 | 1 | 0 | |a THEORETICAL CALCULATIONS |
| 690 | 1 | 0 | |a VARIABLE-TEMPERATURE NMR |
| 690 | 1 | 0 | |a CONFORMATIONS |
| 700 | 1 | |a Laurella, S.L. | |
| 700 | 1 | |a Tettamanzi, M.C. | |
| 700 | 1 | |a Barja, B.C. | |
| 700 | 1 | |a Bruttomesso, A.C. | |
| 773 | 0 | |d Elsevier B.V., 2018 |g v. 1157 |h pp. 434-443 |p J. Mol. Struct. |x 00222860 |w (AR-BaUEN)CENRE-222 |t Journal of Molecular Structure | |
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| 856 | 4 | 0 | |u https://doi.org/10.1016/j.molstruc.2017.11.092 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00222860_v1157_n_p434_Trupp |y Handle |
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